N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H32ClN3O5S — CID 19308966

About N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308966) has the molecular formula C34H32ClN3O5S and a molecular weight of 630.17 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308966
• Molecular Formula: C34H32ClN3O5S
• Molecular Weight: 630.17 g/mol
• Exact Mass: 629.18
• IUPAC Name: N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C34H32ClN3O5S/c1-4-31(34(41)37-28-20-24(35)15-18-30(28)43-3)44-27-12-8-11-25(21-27)36-33(40)29(19-22-13-16-26(42-2)17-14-22)38-32(39)23-9-6-5-7-10-23/h5-21,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b29-19+
• InChIKey: GZSQCTQNKOHJRZ-VUTHCHCSSA-N
• XLogP: 7.28
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.17
LogP ≤ 5	7.28
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-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19308966) is N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1OC.

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

The InChIKey is GZSQCTQNKOHJRZ-VUTHCHCSSA-N. The full InChI is InChI=1S/C34H32ClN3O5S/c1-4-31(34(41)37-28-20-24(35)15-18-30(28)43-3)44-27-12-8-11-25(21-27)36-33(40)29(19-22-13-16-26(42-2)17-14-22)38-32(39)23-9-6-5-7-10-23/h5-21,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b29-19+.

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

N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 630.17 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).