N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide

C24H23N3O4S — CID 91506379

About N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide

N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide (PubChem CID 91506379) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide
• PubChem CID: 91506379
• Molecular Formula: C24H23N3O4S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide
• SMILES: Nc1ccc(CC(NC(=O)c2csc3ccccc23)C(=O)N2CCC3OCC(=O)C32)cc1
• InChI: InChI=1S/C24H23N3O4S/c25-15-7-5-14(6-8-15)11-18(24(30)27-10-9-20-22(27)19(28)12-31-20)26-23(29)17-13-32-21-4-2-1-3-16(17)21/h1-8,13,18,20,22H,9-12,25H2,(H,26,29)
• InChIKey: TZGZWEMEUOATCI-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide (CID 91506379) is N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide is Nc1ccc(CC(NC(=O)c2csc3ccccc23)C(=O)N2CCC3OCC(=O)C32)cc1.

What is the InChIKey of N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide?

The InChIKey is TZGZWEMEUOATCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c25-15-7-5-14(6-8-15)11-18(24(30)27-10-9-20-22(27)19(28)12-31-20)26-23(29)17-13-32-21-4-2-1-3-16(17)21/h1-8,13,18,20,22H,9-12,25H2,(H,26,29).

What are the key properties of N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide?

N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 91506379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).