N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide

C25H22Cl2N2O4S — CID 91027622

About N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide

N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide (PubChem CID 91027622) has the molecular formula C25H22Cl2N2O4S and a molecular weight of 517.43 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide
• PubChem CID: 91027622
• Molecular Formula: C25H22Cl2N2O4S
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.07
• IUPAC Name: N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide
• SMILES: O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC12CCCC1OCC2=O)c1csc2ccccc12
• InChI: InChI=1S/C25H22Cl2N2O4S/c26-17-8-7-14(10-18(17)27)11-19(24(32)29-25-9-3-6-22(25)33-12-21(25)30)28-23(31)16-13-34-20-5-2-1-4-15(16)20/h1-2,4-5,7-8,10,13,19,22H,3,6,9,11-12H2,(H,28,31)(H,29,32)
• InChIKey: TYHHXTAGDGITLP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide (CID 91027622) is N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide is O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC12CCCC1OCC2=O)c1csc2ccccc12.

What is the InChIKey of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide?

The InChIKey is TYHHXTAGDGITLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4S/c26-17-8-7-14(10-18(17)27)11-19(24(32)29-25-9-3-6-22(25)33-12-21(25)30)28-23(31)16-13-34-20-5-2-1-4-15(16)20/h1-2,4-5,7-8,10,13,19,22H,3,6,9,11-12H2,(H,28,31)(H,29,32).

What are the key properties of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide?

N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 517.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 91027622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).