N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C36H37N3O5S — CID 22188120

About N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22188120) has the molecular formula C36H37N3O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22188120
• Molecular Formula: C36H37N3O5S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.25
• IUPAC Name: N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)cc2)c(OC)c1
• InChI: InChI=1S/C36H37N3O5S/c1-23(2)26-13-11-25(12-14-26)21-32(39-35(41)27-9-7-6-8-10-27)36(42)37-28-15-18-30(19-16-28)45-24(3)34(40)38-31-20-17-29(43-4)22-33(31)44-5/h6-24H,1-5H3,(H,37,42)(H,38,40)(H,39,41)/b32-21-
• InChIKey: OEEYKHSCIHFRME-QXPFVDMISA-N
• XLogP: 7.36
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	7.36
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-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 22188120) is N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)cc2)c(OC)c1.

What is the InChIKey of N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is OEEYKHSCIHFRME-QXPFVDMISA-N. The full InChI is InChI=1S/C36H37N3O5S/c1-23(2)26-13-11-25(12-14-26)21-32(39-35(41)27-9-7-6-8-10-27)36(42)37-28-15-18-30(19-16-28)45-24(3)34(40)38-31-20-17-29(43-4)22-33(31)44-5/h6-24H,1-5H3,(H,37,42)(H,38,40)(H,39,41)/b32-21-.

What are the key properties of N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 623.78 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).