N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H30ClN3O4S — CID 19308773

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

N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308773) has the molecular formula C33H30ClN3O4S and a molecular weight of 600.14 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308773
• Molecular Formula: C33H30ClN3O4S
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.16
• IUPAC Name: N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(Cl)c3C)c2)cc1
• InChI: InChI=1S/C33H30ClN3O4S/c1-21-28(34)13-8-14-29(21)36-31(38)22(2)42-27-12-7-11-25(20-27)35-33(40)30(19-23-15-17-26(41-3)18-16-23)37-32(39)24-9-5-4-6-10-24/h4-20,22H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-19+
• InChIKey: RTTAQVZZVWMRPZ-NDZAJKAJSA-N
• XLogP: 7.19
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.14
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19308773) is N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(Cl)c3C)c2)cc1.

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

The InChIKey is RTTAQVZZVWMRPZ-NDZAJKAJSA-N. The full InChI is InChI=1S/C33H30ClN3O4S/c1-21-28(34)13-8-14-29(21)36-31(38)22(2)42-27-12-7-11-25(20-27)35-33(40)30(19-23-15-17-26(41-3)18-16-23)37-32(39)24-9-5-4-6-10-24/h4-20,22H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-19+.

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

N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 600.14 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).