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

C29H22FN3O5S — CID 83276049

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

N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 83276049) has the molecular formula C29H22FN3O5S and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
• PubChem CID: 83276049
• Molecular Formula: C29H22FN3O5S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.13
• IUPAC Name: N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
• SMILES: COc1ccc(C)cc1NC1=C(Sc2cccc(NC(=O)c3ccco3)c2)C(=O)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C29H22FN3O5S/c1-17-8-13-23(37-2)22(15-17)32-25-26(29(36)33(28(25)35)20-11-9-18(30)10-12-20)39-21-6-3-5-19(16-21)31-27(34)24-7-4-14-38-24/h3-16,32H,1-2H3,(H,31,34)
• InChIKey: SJLGOTRZCAUAHH-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	5.98
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-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?

The IUPAC name of N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (CID 83276049) is N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is COc1ccc(C)cc1NC1=C(Sc2cccc(NC(=O)c3ccco3)c2)C(=O)N(c2ccc(F)cc2)C1=O.

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

The InChIKey is SJLGOTRZCAUAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O5S/c1-17-8-13-23(37-2)22(15-17)32-25-26(29(36)33(28(25)35)20-11-9-18(30)10-12-20)39-21-6-3-5-19(16-21)31-27(34)24-7-4-14-38-24/h3-16,32H,1-2H3,(H,31,34).

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

N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 543.58 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 83276049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).