N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide

C26H18BrN3O4S2 — CID 83278874

About N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide

N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 83278874) has the molecular formula C26H18BrN3O4S2 and a molecular weight of 580.49 g/mol. Its IUPAC name is N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
• PubChem CID: 83278874
• Molecular Formula: C26H18BrN3O4S2
• Molecular Weight: 580.49 g/mol
• Exact Mass: 578.99
• IUPAC Name: N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1cccs1
• InChI: InChI=1S/C26H18BrN3O4S2/c27-16-5-7-17(8-6-16)28-22-23(26(33)30(25(22)32)15-19-3-1-13-34-19)36-20-11-9-18(10-12-20)29-24(31)21-4-2-14-35-21/h1-14,28H,15H2,(H,29,31)
• InChIKey: LGAODTUYRGWJIJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.49
LogP ≤ 5	6.34
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-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (CID 83278874) is N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is O=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1cccs1.

What is the InChIKey of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?

The InChIKey is LGAODTUYRGWJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O4S2/c27-16-5-7-17(8-6-16)28-22-23(26(33)30(25(22)32)15-19-3-1-13-34-19)36-20-11-9-18(10-12-20)29-24(31)21-4-2-14-35-21/h1-14,28H,15H2,(H,29,31).

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

N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 83278874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).