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

C₂₇H₂₂ClN₅OS — CID 127052485

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

5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 127052485) has the molecular formula C₂₇H₂₂ClN₅OS and a molecular weight of 500.03 g/mol. Its IUPAC name is 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
• PubChem CID: 127052485
• Molecular Formula: C₂₇H₂₂ClN₅OS
• Molecular Weight: 500.03 g/mol
• Exact Mass: 499.12
• IUPAC Name: 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
• SMILES: Cn1c(-c2cc(N3CCc4sc(C(=O)Nc5cccnc5)cc4C3)ccc2Cl)nc2ccccc21
• InChI: InChI=1S/C27H22ClN5OS/c1-32-23-7-3-2-6-22(23)31-26(32)20-14-19(8-9-21(20)28)33-12-10-24-17(16-33)13-25(35-24)27(34)30-18-5-4-11-29-15-18/h2-9,11,13-15H,10,12,16H2,1H3,(H,30,34)
• InChIKey: SCGNCABRINRVFS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.03
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 127052485) is 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is Cn1c(-c2cc(N3CCc4sc(C(=O)Nc5cccnc5)cc4C3)ccc2Cl)nc2ccccc21.

What is the InChIKey of 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

The InChIKey is SCGNCABRINRVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5OS/c1-32-23-7-3-2-6-22(23)31-26(32)20-14-19(8-9-21(20)28)33-12-10-24-17(16-33)13-25(35-24)27(34)30-18-5-4-11-29-15-18/h2-9,11,13-15H,10,12,16H2,1H3,(H,30,34).

What are the key properties of 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?

5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 500.03 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 127052485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127052485 — identifiers, structure, computed properties (public domain)

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