N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C30H26ClN3O3S2 — CID 19311943

About N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19311943) has the molecular formula C30H26ClN3O3S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19311943
• Molecular Formula: C30H26ClN3O3S2
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.11
• IUPAC Name: N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C30H26ClN3O3S2/c1-19-11-12-23(31)16-26(19)33-28(35)20(2)39-25-10-6-9-24(17-25)32-30(37)27(15-21-13-14-38-18-21)34-29(36)22-7-4-3-5-8-22/h3-18,20H,1-2H3,(H,32,37)(H,33,35)(H,34,36)/b27-15-
• InChIKey: FDMFMHRSAIDNOO-DICXZTSXSA-N
• XLogP: 7.24
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.14
LogP ≤ 5	7.24
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-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19311943) is N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-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-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is FDMFMHRSAIDNOO-DICXZTSXSA-N. The full InChI is InChI=1S/C30H26ClN3O3S2/c1-19-11-12-23(31)16-26(19)33-28(35)20(2)39-25-10-6-9-24(17-25)32-30(37)27(15-21-13-14-38-18-21)34-29(36)22-7-4-3-5-8-22/h3-18,20H,1-2H3,(H,32,37)(H,33,35)(H,34,36)/b27-15-.

What are the key properties of N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 576.14 g/mol, XLogP of 7.24, 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-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).