N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C35H35N3O6S — CID 19313973

About N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19313973) has the molecular formula C35H35N3O6S and a molecular weight of 625.75 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19313973
• Molecular Formula: C35H35N3O6S
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.22
• IUPAC Name: N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(C)cc2)c1
• InChI: InChI=1S/C35H35N3O6S/c1-22-14-16-26(17-15-22)36-33(39)23(2)45-28-13-9-12-27(20-28)37-35(41)29(38-34(40)24-10-7-6-8-11-24)18-25-19-31(43-4)32(44-5)21-30(25)42-3/h6-21,23H,1-5H3,(H,36,39)(H,37,41)(H,38,40)/b29-18+
• InChIKey: NVISBKOPLPPMMO-RDRPBHBLSA-N
• XLogP: 6.55
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19313973) is N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(C)cc2)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is NVISBKOPLPPMMO-RDRPBHBLSA-N. The full InChI is InChI=1S/C35H35N3O6S/c1-22-14-16-26(17-15-22)36-33(39)23(2)45-28-13-9-12-27(20-28)37-35(41)29(38-34(40)24-10-7-6-8-11-24)18-25-19-31(43-4)32(44-5)21-30(25)42-3/h6-21,23H,1-5H3,(H,36,39)(H,37,41)(H,38,40)/b29-18+.

What are the key properties of N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 625.75 g/mol, XLogP of 6.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).