5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide

C23H25N3O4S2 — CID 142861083

About 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide (PubChem CID 142861083) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide
• PubChem CID: 142861083
• Molecular Formula: C23H25N3O4S2
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.13
• IUPAC Name: 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide
• SMILES: COc1cc2ncn(-c3cc(OCC4=CCC(C)C=C4SC)c(C(N)=O)s3)c2cc1OC
• InChI: InChI=1S/C23H25N3O4S2/c1-13-5-6-14(20(7-13)31-4)11-30-19-10-21(32-22(19)23(24)27)26-12-25-15-8-17(28-2)18(29-3)9-16(15)26/h6-10,12-13H,5,11H2,1-4H3,(H2,24,27)
• InChIKey: VBJPXQGHJXNCAX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide?

The IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide (CID 142861083) is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide.

What is the SMILES notation for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide?

The canonical SMILES for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide is COc1cc2ncn(-c3cc(OCC4=CCC(C)C=C4SC)c(C(N)=O)s3)c2cc1OC.

What is the InChIKey of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide?

The InChIKey is VBJPXQGHJXNCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-13-5-6-14(20(7-13)31-4)11-30-19-10-21(32-22(19)23(24)27)26-12-25-15-8-17(28-2)18(29-3)9-16(15)26/h6-10,12-13H,5,11H2,1-4H3,(H2,24,27).

What are the key properties of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide?

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methyl-6-methylsulfanylcyclohexa-1,5-dien-1-yl)methoxy]thiophene-2-carboxamide is sourced from PubChem (CID 142861083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).