N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C35H28ClN3O5S — CID 23101788

About N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 23101788) has the molecular formula C35H28ClN3O5S and a molecular weight of 638.15 g/mol. Its IUPAC name is N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 23101788
• Molecular Formula: C35H28ClN3O5S
• Molecular Weight: 638.15 g/mol
• Exact Mass: 637.14
• IUPAC Name: N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1-c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccccc3Cl)cc2)o1
• InChI: InChI=1S/C35H28ClN3O5S/c1-43-31-14-8-5-11-27(31)32-20-17-25(44-32)21-30(39-34(41)23-9-3-2-4-10-23)35(42)37-24-15-18-26(19-16-24)45-22-33(40)38-29-13-7-6-12-28(29)36/h2-21H,22H2,1H3,(H,37,42)(H,38,40)(H,39,41)/b30-21+
• InChIKey: KRQZNWISODUZPS-MWAVMZGNSA-N
• XLogP: 7.75
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.15
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 23101788) is N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1-c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccccc3Cl)cc2)o1.

What is the InChIKey of N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KRQZNWISODUZPS-MWAVMZGNSA-N. The full InChI is InChI=1S/C35H28ClN3O5S/c1-43-31-14-8-5-11-27(31)32-20-17-25(44-32)21-30(39-34(41)23-9-3-2-4-10-23)35(42)37-24-15-18-26(19-16-24)45-22-33(40)38-29-13-7-6-12-28(29)36/h2-21H,22H2,1H3,(H,37,42)(H,38,40)(H,39,41)/b30-21+.

What are the key properties of N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 638.15 g/mol, XLogP of 7.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 23101788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).