N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C29H25ClN4OS — CID 127052520

IUPACN-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)cc1Cl
InChIInChI=1S/C29H25ClN4OS/c1-18-10-11-21(16-23(18)30)31-29(35)27-15-20-17-34(13-12-26(20)36-27)22-7-5-6-19(14-22)28-32-24-8-3-4-9-25(24)33(28)2/h3-11,14-16H,12-13,17H2,1-2H3,(H,31,35)
InChIKeyGKRYRYBSBCOXBT-UHFFFAOYSA-N
MW513.07 g/mol
LogP7.08
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 127052520) has the molecular formula C29H25ClN4OS and a molecular weight of 513.07 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID127052520
Molecular FormulaC29H25ClN4OS
Molecular Weight513.07 g/mol
Exact Mass512.14
IUPAC NameN-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)cc1Cl
InChIInChI=1S/C29H25ClN4OS/c1-18-10-11-21(16-23(18)30)31-29(35)27-15-20-17-34(13-12-26(20)36-27)22-7-5-6-19(14-22)28-32-24-8-3-4-9-25(24)33(28)2/h3-11,14-16H,12-13,17H2,1-2H3,(H,31,35)
InChIKeyGKRYRYBSBCOXBT-UHFFFAOYSA-N
XLogP7.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.07
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 127052520) is N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is GKRYRYBSBCOXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4OS/c1-18-10-11-21(16-23(18)30)31-29(35)27-15-20-17-34(13-12-26(20)36-27)22-7-5-6-19(14-22)28-32-24-8-3-4-9-25(24)33(28)2/h3-11,14-16H,12-13,17H2,1-2H3,(H,31,35).
What are the key properties of N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 513.07 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 127052520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).