N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C39H33N3O5S — CID 22783951

About N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783951) has the molecular formula C39H33N3O5S and a molecular weight of 655.78 g/mol. Its IUPAC name is N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22783951
• Molecular Formula: C39H33N3O5S
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.21
• IUPAC Name: N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)n3c4ccccc4c4ccccc43)cc2)c(OC)c1
• InChI: InChI=1S/C39H33N3O5S/c1-25(39(45)42-34-15-9-7-13-31(34)32-14-8-10-16-35(32)42)48-30-21-18-28(19-22-30)40-38(44)33(41-37(43)26-11-5-4-6-12-26)23-27-17-20-29(46-2)24-36(27)47-3/h4-25H,1-3H3,(H,40,44)(H,41,43)/b33-23-
• InChIKey: XGFJUGFFJHJELR-SNCSUOKWSA-N
• XLogP: 8.04
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
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-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22783951) is N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)n3c4ccccc4c4ccccc43)cc2)c(OC)c1.

What is the InChIKey of N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XGFJUGFFJHJELR-SNCSUOKWSA-N. The full InChI is InChI=1S/C39H33N3O5S/c1-25(39(45)42-34-15-9-7-13-31(34)32-14-8-10-16-35(32)42)48-30-21-18-28(19-22-30)40-38(44)33(41-37(43)26-11-5-4-6-12-26)23-27-17-20-29(46-2)24-36(27)47-3/h4-25H,1-3H3,(H,40,44)(H,41,43)/b33-23-.

What are the key properties of N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 655.78 g/mol, XLogP of 8.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).