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

C35H27ClFN3O5S — CID 74017559

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

N-[3-[4-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 74017559) has the molecular formula C35H27ClFN3O5S and a molecular weight of 656.14 g/mol. Its IUPAC name is N-[3-[4-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 74017559
• Molecular Formula: C35H27ClFN3O5S
• Molecular Weight: 656.14 g/mol
• Exact Mass: 655.13
• IUPAC Name: N-[3-[4-[2-(4-chloro-3-fluoroanilino)-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)Nc3ccc(Cl)c(F)c3)cc2)o1
• InChI: InChI=1S/C35H27ClFN3O5S/c1-44-31-10-6-5-9-27(31)32-18-14-25(45-32)20-30(40-34(42)22-7-3-2-4-8-22)35(43)39-23-11-15-26(16-12-23)46-21-33(41)38-24-13-17-28(36)29(37)19-24/h2-20H,21H2,1H3,(H,38,41)(H,39,43)(H,40,42)
• InChIKey: YWILJEXNWJYVJZ-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.14
LogP ≤ 5	7.89
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-[3-[4-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[4-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 74017559) is N-[3-[4-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[3-[4-[2-(4-chloro-3-fluoroanilino)-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)Nc3ccc(Cl)c(F)c3)cc2)o1.

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

The InChIKey is YWILJEXNWJYVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClFN3O5S/c1-44-31-10-6-5-9-27(31)32-18-14-25(45-32)20-30(40-34(42)22-7-3-2-4-8-22)35(43)39-23-11-15-26(16-12-23)46-21-33(41)38-24-13-17-28(36)29(37)19-24/h2-20H,21H2,1H3,(H,38,41)(H,39,43)(H,40,42).

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

N-[3-[4-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 656.14 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 74017559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).