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191223-35-5 | 1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-2-oxo-, (3aS,4S,6aR)-
CAS No: 191223-35-5 Catalog No: AG002F4T MDL No:
Product Description
Catalog Number:
AG002F4T
Chemical Name:
1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-2-oxo-, (3aS,4S,6aR)-
CAS Number:
191223-35-5
Molecular Formula:
C20H23N3O4S
Molecular Weight:
401.4793
IUPAC Name:
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-methyl-2-oxochromen-7-yl)pentanamide
InChI:
InChI=1S/C20H23N3O4S/c1-11-8-18(25)27-15-9-12(6-7-13(11)15)21-17(24)5-3-2-4-16-19-14(10-28-16)22-20(26)23-19/h6-9,14,16,19H,2-5,10H2,1H3,(H,21,24)(H2,22,23,26)/t14-,16-,19-/m0/s1
InChI Key:
ZQYSEURIFUZXSJ-QOKNQOGYSA-N
SMILES:
O=C(Nc1ccc2c(c1)oc(=O)cc2C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Properties
Complexity:
682
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
401.141g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
401.481g/mol
Monoisotopic Mass:
401.141g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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