N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H25N3O2S — CID 46533257

About N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 46533257) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 46533257
• Molecular Formula: C24H25N3O2S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.17
• IUPAC Name: N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1c(-n2cccc2)sc2c1CCCC2
• InChI: InChI=1S/C24H25N3O2S/c28-22(25-18-11-9-17(10-12-18)23(29)26-13-3-4-14-26)21-19-7-1-2-8-20(19)30-24(21)27-15-5-6-16-27/h5-6,9-12,15-16H,1-4,7-8,13-14H2,(H,25,28)
• InChIKey: ZYOIAVNDQIADCN-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 46533257) is N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1c(-n2cccc2)sc2c1CCCC2.

What is the InChIKey of N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is ZYOIAVNDQIADCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-22(25-18-11-9-17(10-12-18)23(29)26-13-3-4-14-26)21-19-7-1-2-8-20(19)30-24(21)27-15-5-6-16-27/h5-6,9-12,15-16H,1-4,7-8,13-14H2,(H,25,28).

What are the key properties of N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46533257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).