methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

C35H38N2O4S — CID 89373804

About methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate

methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 89373804) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 89373804
• Molecular Formula: C35H38N2O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.26
• IUPAC Name: methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
• SMILES: COC(=O)c1cc(/C=C/C(=O)OC(C)(C)C)c(-c2ccc3nc(-c4sc(C)nc4C)ccc3c2)c(C2CCCCC2)c1
• InChI: InChI=1S/C35H38N2O4S/c1-21-33(42-22(2)36-21)30-16-12-24-18-25(13-15-29(24)37-30)32-26(14-17-31(38)41-35(3,4)5)19-27(34(39)40-6)20-28(32)23-10-8-7-9-11-23/h12-20,23H,7-11H2,1-6H3/b17-14+
• InChIKey: DOUQMOKMDGTIFB-SAPNQHFASA-N
• XLogP: 8.83
• TPSA: 78.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate (CID 89373804) is methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1cc(/C=C/C(=O)OC(C)(C)C)c(-c2ccc3nc(-c4sc(C)nc4C)ccc3c2)c(C2CCCCC2)c1.

What is the InChIKey of methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

The InChIKey is DOUQMOKMDGTIFB-SAPNQHFASA-N. The full InChI is InChI=1S/C35H38N2O4S/c1-21-33(42-22(2)36-21)30-16-12-24-18-25(13-15-29(24)37-30)32-26(14-17-31(38)41-35(3,4)5)19-27(34(39)40-6)20-28(32)23-10-8-7-9-11-23/h12-20,23H,7-11H2,1-6H3/b17-14+.

What are the key properties of methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate?

methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 582.77 g/mol, XLogP of 8.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 89373804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).