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873225-30-0 | Benzoic acid, 4-[(4-benzo[b]thien-2-yl-2-pyrimidinyl)amino]-
CAS No: 873225-30-0 Catalog No: AG004L3M MDL No:
Product Description
Catalog Number:
AG004L3M
Chemical Name:
Benzoic acid, 4-[(4-benzo[b]thien-2-yl-2-pyrimidinyl)amino]-
CAS Number:
873225-30-0
Molecular Formula:
C19H13N3O2S
Molecular Weight:
347.3904
IUPAC Name:
4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]benzoic acid
InChI:
InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22)
InChI Key:
INMHCULNPFRWOZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2
Properties
Complexity:
470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.073g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
347.392g/mol
Monoisotopic Mass:
347.073g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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