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

C36H31N3O3S — CID 22193235

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

N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 22193235) has the molecular formula C36H31N3O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 22193235
• Molecular Formula: C36H31N3O3S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.21
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H31N3O3S/c40-34(39-32-17-9-7-15-29(32)30-16-8-10-18-33(30)39)24-43-28-21-19-27(20-22-28)37-36(42)31(23-25-11-3-1-4-12-25)38-35(41)26-13-5-2-6-14-26/h1-7,9,11-15,17,19-23H,8,10,16,18,24H2,(H,37,42)(H,38,41)/b31-23-
• InChIKey: QTQZBOMGBIWVIJ-SXBRIOAWSA-N
• XLogP: 7.36
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	7.36
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)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (CID 22193235) is N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

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

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

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

The InChIKey is QTQZBOMGBIWVIJ-SXBRIOAWSA-N. The full InChI is InChI=1S/C36H31N3O3S/c40-34(39-32-17-9-7-15-29(32)30-16-8-10-18-33(30)39)24-43-28-21-19-27(20-22-28)37-36(42)31(23-25-11-3-1-4-12-25)38-35(41)26-13-5-2-6-14-26/h1-7,9,11-15,17,19-23H,8,10,16,18,24H2,(H,37,42)(H,38,41)/b31-23-.

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

N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 585.73 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).