N-[(Z)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C32H31N3O3S2 — CID 19312838

About N-[(Z)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19312838) has the molecular formula C32H31N3O3S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2-ethyl-6-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-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312838
• Molecular Formula: C32H31N3O3S2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-[(Z)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: CCc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H31N3O3S2/c1-4-23-14-8-11-21(2)29(23)35-30(36)22(3)40-27-16-9-15-25(19-27)33-32(38)28(20-26-17-10-18-39-26)34-31(37)24-12-6-5-7-13-24/h5-20,22H,4H2,1-3H3,(H,33,38)(H,34,37)(H,35,36)/b28-20-
• InChIKey: LGDZQAVHYIKAOV-RRAHZORUSA-N
• XLogP: 7.15
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	7.15
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-(2-ethyl-6-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-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19312838) is N-[(Z)-3-[3-[1-(2-ethyl-6-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-(2-ethyl-6-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-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(Z)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is LGDZQAVHYIKAOV-RRAHZORUSA-N. The full InChI is InChI=1S/C32H31N3O3S2/c1-4-23-14-8-11-21(2)29(23)35-30(36)22(3)40-27-16-9-15-25(19-27)33-32(38)28(20-26-17-10-18-39-26)34-31(37)24-12-6-5-7-13-24/h5-20,22H,4H2,1-3H3,(H,33,38)(H,34,37)(H,35,36)/b28-20-.

What are the key properties of N-[(Z)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 569.75 g/mol, XLogP of 7.15, 10 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-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).