N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide

C30H22ClN3O4S — CID 23971119

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide (PubChem CID 23971119) has the molecular formula C30H22ClN3O4S and a molecular weight of 556.04 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide
• PubChem CID: 23971119
• Molecular Formula: C30H22ClN3O4S
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.10
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide
• SMILES: O=C1CC(N(CCc2cccc(Cl)c2)C(=O)c2cccs2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C30H22ClN3O4S/c31-21-6-3-5-19(17-21)14-15-33(30(37)26-9-4-16-39-26)24-18-27(35)34(29(24)36)22-12-10-20(11-13-22)28-32-23-7-1-2-8-25(23)38-28/h1-13,16-17,24H,14-15,18H2
• InChIKey: PDVDLWFNLLSXFV-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide (CID 23971119) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide is O=C1CC(N(CCc2cccc(Cl)c2)C(=O)c2cccs2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide?

The InChIKey is PDVDLWFNLLSXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O4S/c31-21-6-3-5-19(17-21)14-15-33(30(37)26-9-4-16-39-26)24-18-27(35)34(29(24)36)22-12-10-20(11-13-22)28-32-23-7-1-2-8-25(23)38-28/h1-13,16-17,24H,14-15,18H2.

What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide?

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 556.04 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 23971119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).