ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

C26H25NO5S — CID 102294385

IUPACethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cccc(C)c2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C26H25NO5S/c1-4-32-26(29)23-21-12-8-9-18(3)22(21)25(28)27(24(23)19-10-6-5-7-11-19)33(30,31)20-15-13-17(2)14-16-20/h5-16,23-24H,4H2,1-3H3
InChIKeyIBKSUKVKQSIDQC-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.54
Rot. Bonds5

About ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate

ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 102294385) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID102294385
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Nameethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2cccc(C)c2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C26H25NO5S/c1-4-32-26(29)23-21-12-8-9-18(3)22(21)25(28)27(24(23)19-10-6-5-7-11-19)33(30,31)20-15-13-17(2)14-16-20/h5-16,23-24H,4H2,1-3H3
InChIKeyIBKSUKVKQSIDQC-UHFFFAOYSA-N
XLogP4.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
Ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973403
Methyl 2-(1-oxo-2-tosyl-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 177217665
Ethyl 7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 77142314
methyl (3S,4S)-1-oxo-2-(2-phenylethyl)-3-(2-sulfanylphenyl)-3,4-dihydroisoquinoline-4-carboxylate
CID 91113029
Ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294377
Ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294379
Ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294380
Ethyl 6-chloro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294381
Ethyl 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294382
Ethyl 3-(4-methoxyphenyl)-8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294386
Ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294387

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate (CID 102294385) is ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2cccc(C)c2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is IBKSUKVKQSIDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-4-32-26(29)23-21-12-8-9-18(3)22(21)25(28)27(24(23)19-10-6-5-7-11-19)33(30,31)20-15-13-17(2)14-16-20/h5-16,23-24H,4H2,1-3H3.
What are the key properties of ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 102294385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).