furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone

C31H29N5O3S — CID 127048768

About furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone

furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone (PubChem CID 127048768) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 127048768
• Molecular Formula: C31H29N5O3S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.20
• IUPAC Name: furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone
• SMILES: Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(C(=O)c6ccco6)CC5)cc4C3)c2)nc2ccccc21
• InChI: InChI=1S/C31H29N5O3S/c1-33-25-9-3-2-8-24(25)32-29(33)21-6-4-7-23(18-21)36-12-11-27-22(20-36)19-28(40-27)31(38)35-15-13-34(14-16-35)30(37)26-10-5-17-39-26/h2-10,17-19H,11-16,20H2,1H3
• InChIKey: VODDEQDKRUPFED-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 74.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone?

The IUPAC name of furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone (CID 127048768) is furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone.

What is the SMILES notation for furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone?

The canonical SMILES for furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone is Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(C(=O)c6ccco6)CC5)cc4C3)c2)nc2ccccc21.

What is the InChIKey of furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone?

The InChIKey is VODDEQDKRUPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3S/c1-33-25-9-3-2-8-24(25)32-29(33)21-6-4-7-23(18-21)36-12-11-27-22(20-36)19-28(40-27)31(38)35-15-13-34(14-16-35)30(37)26-10-5-17-39-26/h2-10,17-19H,11-16,20H2,1H3.

What are the key properties of furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone?

furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone has a molecular weight of 551.67 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for furan-2-yl-[4-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127048768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).