N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C37H32ClN3O5S — CID 124653255

About N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 124653255) has the molecular formula C37H32ClN3O5S and a molecular weight of 666.20 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 124653255
• Molecular Formula: C37H32ClN3O5S
• Molecular Weight: 666.20 g/mol
• Exact Mass: 665.18
• IUPAC Name: N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]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(S[C@@H](C)C(=O)Nc3cccc(Cl)c3C)cc2)o1
• InChI: InChI=1S/C37H32ClN3O5S/c1-23-30(38)13-9-14-31(23)40-35(42)24(2)47-28-19-16-26(17-20-28)39-37(44)32(41-36(43)25-10-5-4-6-11-25)22-27-18-21-34(46-27)29-12-7-8-15-33(29)45-3/h4-22,24H,1-3H3,(H,39,44)(H,40,42)(H,41,43)/b32-22-/t24-/m0/s1
• InChIKey: HNLKNWNISHYCSV-NXCHZWAQSA-N
• XLogP: 8.45
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.20
LogP ≤ 5	8.45
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-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 124653255) is N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]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(S[C@@H](C)C(=O)Nc3cccc(Cl)c3C)cc2)o1.

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

The InChIKey is HNLKNWNISHYCSV-NXCHZWAQSA-N. The full InChI is InChI=1S/C37H32ClN3O5S/c1-23-30(38)13-9-14-31(23)40-35(42)24(2)47-28-19-16-26(17-20-28)39-37(44)32(41-36(43)25-10-5-4-6-11-25)22-27-18-21-34(46-27)29-12-7-8-15-33(29)45-3/h4-22,24H,1-3H3,(H,39,44)(H,40,42)(H,41,43)/b32-22-/t24-/m0/s1.

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

N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 666.20 g/mol, XLogP of 8.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 124653255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).