N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C35H27N3O3S2 — CID 22784251

About N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22784251) has the molecular formula C35H27N3O3S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22784251
• Molecular Formula: C35H27N3O3S2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.15
• IUPAC Name: N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C35H27N3O3S2/c1-23(35(41)38-31-13-7-5-11-28(31)29-12-6-8-14-32(29)38)43-27-17-15-26(16-18-27)36-34(40)30(21-24-19-20-42-22-24)37-33(39)25-9-3-2-4-10-25/h2-23H,1H3,(H,36,40)(H,37,39)/b30-21-
• InChIKey: JVZPDSUJZVASHJ-OFWBYEQRSA-N
• XLogP: 8.09
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
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-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22784251) is N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)n1c2ccccc2c2ccccc21.

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

The InChIKey is JVZPDSUJZVASHJ-OFWBYEQRSA-N. The full InChI is InChI=1S/C35H27N3O3S2/c1-23(35(41)38-31-13-7-5-11-28(31)29-12-6-8-14-32(29)38)43-27-17-15-26(16-18-27)36-34(40)30(21-24-19-20-42-22-24)37-33(39)25-9-3-2-4-10-25/h2-23H,1H3,(H,36,40)(H,37,39)/b30-21-.

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

N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 601.75 g/mol, XLogP of 8.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).