N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide

C31H27N3O4S2 — CID 83276102

About N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide

N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 83276102) has the molecular formula C31H27N3O4S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
• PubChem CID: 83276102
• Molecular Formula: C31H27N3O4S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.14
• IUPAC Name: N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
• SMILES: COc1ccc(C)cc1NC1=C(Sc2ccc(NC(=O)c3cccs3)cc2)C(=O)N(c2ccc(C)c(C)c2)C1=O
• InChI: InChI=1S/C31H27N3O4S2/c1-18-7-14-25(38-4)24(16-18)33-27-28(31(37)34(30(27)36)22-11-8-19(2)20(3)17-22)40-23-12-9-21(10-13-23)32-29(35)26-6-5-15-39-26/h5-17,33H,1-4H3,(H,32,35)
• InChIKey: YOWGCPCWMVVSSM-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (CID 83276102) is N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is COc1ccc(C)cc1NC1=C(Sc2ccc(NC(=O)c3cccs3)cc2)C(=O)N(c2ccc(C)c(C)c2)C1=O.

What is the InChIKey of N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?

The InChIKey is YOWGCPCWMVVSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S2/c1-18-7-14-25(38-4)24(16-18)33-27-28(31(37)34(30(27)36)22-11-8-19(2)20(3)17-22)40-23-12-9-21(10-13-23)32-29(35)26-6-5-15-39-26/h5-17,33H,1-4H3,(H,32,35).

What are the key properties of N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?

N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 83276102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).