N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

C30H24N4O7S — CID 83276041

About N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 83276041) has the molecular formula C30H24N4O7S and a molecular weight of 584.61 g/mol. Its IUPAC name is N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 83276041
• Molecular Formula: C30H24N4O7S
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.14
• IUPAC Name: N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: COc1ccc(C)cc1NC1=C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(=O)N(Cc2ccco2)C1=O
• InChI: InChI=1S/C30H24N4O7S/c1-18-8-13-25(40-2)24(15-18)32-26-27(30(37)33(29(26)36)17-22-6-4-14-41-22)42-23-7-3-5-20(16-23)31-28(35)19-9-11-21(12-10-19)34(38)39/h3-16,32H,17H2,1-2H3,(H,31,35)
• InChIKey: PKTZIFKAFCNMLD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 144.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (CID 83276041) is N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is COc1ccc(C)cc1NC1=C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)C(=O)N(Cc2ccco2)C1=O.

What is the InChIKey of N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?

The InChIKey is PKTZIFKAFCNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O7S/c1-18-8-13-25(40-2)24(15-18)32-26-27(30(37)33(29(26)36)17-22-6-4-14-41-22)42-23-7-3-5-20(16-23)31-28(35)19-9-11-21(12-10-19)34(38)39/h3-16,32H,17H2,1-2H3,(H,31,35).

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

N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 584.61 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 83276041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).