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229336-92-9 | 2-Thiophenecarboxamide, 3-chloro-N-[4-chloro-2-[[(5-chloro-2-pyridinyl)amino]carbonyl]-6-methoxyphenyl]-4-[[2-(methylamino)-1H-imidazol-1-yl]methyl]-
CAS No: 229336-92-9 Catalog No: AG002LJO MDL No:
Product Description
Catalog Number:
AG002LJO
Chemical Name:
2-Thiophenecarboxamide, 3-chloro-N-[4-chloro-2-[[(5-chloro-2-pyridinyl)amino]carbonyl]-6-methoxyphenyl]-4-[[2-(methylamino)-1H-imidazol-1-yl]methyl]-
CAS Number:
229336-92-9
Molecular Formula:
C23H19Cl3N6O3S
Molecular Weight:
565.8594
IUPAC Name:
3-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide
InChI:
InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
InChI Key:
LLHSZBPXQIOQJJ-UHFFFAOYSA-N
SMILES:
COc1cc(Cl)cc(c1NC(=O)c1scc(c1Cl)Cn1ccnc1NC)C(=O)Nc1ccc(cn1)Cl
Properties
Complexity:
773
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
564.03g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
565.854g/mol
Monoisotopic Mass:
564.03g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
Literature
| Title | Journal |
|---|---|
| Factor Xa inhibitors: next-generation antithrombotic agents. | Journal of medicinal chemistry 20100909 |
| Thiophene-anthranilamides as highly potent and orally available factor Xa inhibitors. | Journal of medicinal chemistry 20070628 |
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