N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C29H24ClN3O3S2 — CID 19312877

About N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19312877) has the molecular formula C29H24ClN3O3S2 and a molecular weight of 562.12 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312877
• Molecular Formula: C29H24ClN3O3S2
• Molecular Weight: 562.12 g/mol
• Exact Mass: 561.09
• IUPAC Name: N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CSc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C29H24ClN3O3S2/c1-19-24(30)13-6-14-25(19)32-27(34)18-38-22-11-5-10-21(16-22)31-29(36)26(17-23-12-7-15-37-23)33-28(35)20-8-3-2-4-9-20/h2-17H,18H2,1H3,(H,31,36)(H,32,34)(H,33,35)/b26-17-
• InChIKey: GCDZXRKSZBTJMQ-ONUIUJJFSA-N
• XLogP: 6.85
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.12
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
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-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19312877) is N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1c(Cl)cccc1NC(=O)CSc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is GCDZXRKSZBTJMQ-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H24ClN3O3S2/c1-19-24(30)13-6-14-25(19)32-27(34)18-38-22-11-5-10-21(16-22)31-29(36)26(17-23-12-7-15-37-23)33-28(35)20-8-3-2-4-9-20/h2-17H,18H2,1H3,(H,31,36)(H,32,34)(H,33,35)/b26-17-.

What are the key properties of N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 562.12 g/mol, XLogP of 6.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).