ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C27H25NO7S — CID 102294377

IUPACethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H25NO7S/c1-4-35-27(31)23-21-7-5-6-8-22(21)25(29)28(36(32,33)20-15-9-17(2)10-16-20)24(23)18-11-13-19(14-12-18)26(30)34-3/h5-16,23-24H,4H2,1-3H3
InChIKeyLCGLINCCDDBYCM-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.01
Rot. Bonds6

About ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 102294377) has the molecular formula C27H25NO7S and a molecular weight of 507.56 g/mol. Its IUPAC name is ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID102294377
Molecular FormulaC27H25NO7S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Nameethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H25NO7S/c1-4-35-27(31)23-21-7-5-6-8-22(21)25(29)28(36(32,33)20-15-9-17(2)10-16-20)24(23)18-11-13-19(14-12-18)26(30)34-3/h5-16,23-24H,4H2,1-3H3
InChIKeyLCGLINCCDDBYCM-UHFFFAOYSA-N
XLogP4.01
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-({N-[(2-methylphenyl)methyl]4-tert-butylbenzenesulfonamido}methyl)benzoate
CID 3582654
Ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
Ethyl 3-(2,5-difluorophenyl)-6-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973191
Ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973403
Ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973875
Methyl 2-(1-oxo-2-tosyl-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 177217665
(3R,4S)-2-[(4-fluorophenyl)methyl]-3-(4-methoxycarbonylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 16232312
Methyl 2-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 141194743
3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate
CID 11113526
Ethyl 7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 77142314
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 102294377) is ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is LCGLINCCDDBYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7S/c1-4-35-27(31)23-21-7-5-6-8-22(21)25(29)28(36(32,33)20-15-9-17(2)10-16-20)24(23)18-11-13-19(14-12-18)26(30)34-3/h5-16,23-24H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 507.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 102294377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).