N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C31H28ClN3O4S2 — CID 19312824

About N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19312824) has the molecular formula C31H28ClN3O4S2 and a molecular weight of 606.17 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312824
• Molecular Formula: C31H28ClN3O4S2
• Molecular Weight: 606.17 g/mol
• Exact Mass: 605.12
• IUPAC Name: N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C31H28ClN3O4S2/c1-19-15-26(28(39-3)18-25(19)32)34-29(36)20(2)41-24-12-7-11-22(16-24)33-31(38)27(17-23-13-8-14-40-23)35-30(37)21-9-5-4-6-10-21/h4-18,20H,1-3H3,(H,33,38)(H,34,36)(H,35,37)/b27-17-
• InChIKey: IMDISIAOVYVTDM-PKAZHMFMSA-N
• XLogP: 7.25
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.17
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
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-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19312824) is N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is IMDISIAOVYVTDM-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H28ClN3O4S2/c1-19-15-26(28(39-3)18-25(19)32)34-29(36)20(2)41-24-12-7-11-22(16-24)33-31(38)27(17-23-13-8-14-40-23)35-30(37)21-9-5-4-6-10-21/h4-18,20H,1-3H3,(H,33,38)(H,34,36)(H,35,37)/b27-17-.

What are the key properties of N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 606.17 g/mol, XLogP of 7.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).