N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C37H33N3O3S — CID 22193438

About N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22193438) has the molecular formula C37H33N3O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22193438
• Molecular Formula: C37H33N3O3S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.22
• IUPAC Name: N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1
• InChI: InChI=1S/C37H33N3O3S/c1-25-11-5-6-14-27(25)23-32(39-36(42)26-12-3-2-4-13-26)37(43)38-28-19-21-29(22-20-28)44-24-35(41)40-33-17-9-7-15-30(33)31-16-8-10-18-34(31)40/h2-7,9,11-15,17,19-23H,8,10,16,18,24H2,1H3,(H,38,43)(H,39,42)/b32-23-
• InChIKey: GSSHZXJGTMKRFM-SJIPCVTESA-N
• XLogP: 7.67
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
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-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22193438) is N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1.

What is the InChIKey of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is GSSHZXJGTMKRFM-SJIPCVTESA-N. The full InChI is InChI=1S/C37H33N3O3S/c1-25-11-5-6-14-27(25)23-32(39-36(42)26-12-3-2-4-13-26)37(43)38-28-19-21-29(22-20-28)44-24-35(41)40-33-17-9-7-15-30(33)31-16-8-10-18-34(31)40/h2-7,9,11-15,17,19-23H,8,10,16,18,24H2,1H3,(H,38,43)(H,39,42)/b32-23-.

What are the key properties of N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 599.76 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).