N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C35H33N3O5S — CID 19301805

About N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301805) has the molecular formula C35H33N3O5S and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19301805
• Molecular Formula: C35H33N3O5S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.21
• IUPAC Name: N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)N3CCCc4ccccc43)c2)c1OC
• InChI: InChI=1S/C35H33N3O5S/c1-42-31-19-8-14-26(33(31)43-2)21-29(37-34(40)25-12-4-3-5-13-25)35(41)36-27-16-9-17-28(22-27)44-23-32(39)38-20-10-15-24-11-6-7-18-30(24)38/h3-9,11-14,16-19,21-22H,10,15,20,23H2,1-2H3,(H,36,41)(H,37,40)/b29-21-
• InChIKey: XXJJGQBOTVJQEJ-ANYBSYGZSA-N
• XLogP: 6.18
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	6.18
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-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19301805) is N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)N3CCCc4ccccc43)c2)c1OC.

What is the InChIKey of N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XXJJGQBOTVJQEJ-ANYBSYGZSA-N. The full InChI is InChI=1S/C35H33N3O5S/c1-42-31-19-8-14-26(33(31)43-2)21-29(37-34(40)25-12-4-3-5-13-25)35(41)36-27-16-9-17-28(22-27)44-23-32(39)38-20-10-15-24-11-6-7-18-30(24)38/h3-9,11-14,16-19,21-22H,10,15,20,23H2,1-2H3,(H,36,41)(H,37,40)/b29-21-.

What are the key properties of N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 607.73 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).