N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide

C33H27N3O7S — CID 91635539

About N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91635539) has the molecular formula C33H27N3O7S and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 91635539
• Molecular Formula: C33H27N3O7S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.16
• IUPAC Name: N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc(N2C(=O)C(Nc3ccc(C)cc3)=C(Sc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)C2=O)c(OC)c1
• InChI: InChI=1S/C33H27N3O7S/c1-19-4-7-21(8-5-19)34-29-30(33(39)36(32(29)38)25-14-11-23(40-2)17-27(25)41-3)44-24-12-9-22(10-13-24)35-31(37)20-6-15-26-28(16-20)43-18-42-26/h4-17,34H,18H2,1-3H3,(H,35,37)
• InChIKey: PTVCDVNOZZYNIN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide (CID 91635539) is N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(N2C(=O)C(Nc3ccc(C)cc3)=C(Sc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)C2=O)c(OC)c1.

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

The InChIKey is PTVCDVNOZZYNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O7S/c1-19-4-7-21(8-5-19)34-29-30(33(39)36(32(29)38)25-14-11-23(40-2)17-27(25)41-3)44-24-12-9-22(10-13-24)35-31(37)20-6-15-26-28(16-20)43-18-42-26/h4-17,34H,18H2,1-3H3,(H,35,37).

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

N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 609.66 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91635539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).