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

C42H35N3O3S — CID 22193424

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

N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22193424) has the molecular formula C42H35N3O3S and a molecular weight of 661.83 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-(4-phenylphenyl)prop-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-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22193424
• Molecular Formula: C42H35N3O3S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.24
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C42H35N3O3S/c46-40(45-38-17-9-7-15-35(38)36-16-8-10-18-39(36)45)28-49-34-25-23-33(24-26-34)43-42(48)37(44-41(47)32-13-5-2-6-14-32)27-29-19-21-31(22-20-29)30-11-3-1-4-12-30/h1-7,9,11-15,17,19-27H,8,10,16,18,28H2,(H,43,48)(H,44,47)/b37-27-
• InChIKey: QEAVBDNGVHBQIK-QOSQFQCFSA-N
• XLogP: 9.03
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	9.03
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-(4-phenylphenyl)prop-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-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 22193424) is N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-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-(4-phenylphenyl)prop-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-(4-phenylphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)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-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is QEAVBDNGVHBQIK-QOSQFQCFSA-N. The full InChI is InChI=1S/C42H35N3O3S/c46-40(45-38-17-9-7-15-35(38)36-16-8-10-18-39(36)45)28-49-34-25-23-33(24-26-34)43-42(48)37(44-41(47)32-13-5-2-6-14-32)27-29-19-21-31(22-20-29)30-11-3-1-4-12-30/h1-7,9,11-15,17,19-27H,8,10,16,18,28H2,(H,43,48)(H,44,47)/b37-27-.

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-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 661.83 g/mol, XLogP of 9.03, 9 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-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).