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

C27H25NO6S — CID 138973404

IUPACethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(C(C)=O)c1
InChIInChI=1S/C27H25NO6S/c1-4-34-27(31)24-22-10-5-6-11-23(22)26(30)28(35(32,33)21-14-12-17(2)13-15-21)25(24)20-9-7-8-19(16-20)18(3)29/h5-16,24-25H,4H2,1-3H3
InChIKeyUBZNRVDFIQXXFK-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.43
Rot. Bonds6

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

ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 138973404) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID138973404
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Nameethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(C(C)=O)c1
InChIInChI=1S/C27H25NO6S/c1-4-34-27(31)24-22-10-5-6-11-23(22)26(30)28(35(32,33)21-14-12-17(2)13-15-21)25(24)20-9-7-8-19(16-20)18(3)29/h5-16,24-25H,4H2,1-3H3
InChIKeyUBZNRVDFIQXXFK-UHFFFAOYSA-N
XLogP4.43
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 15185258
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 2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294382
Ethyl 8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294385
Ethyl 3-(4-methoxyphenyl)-8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294386

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 138973404) is ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1cccc(C(C)=O)c1.
What is the InChIKey of ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is UBZNRVDFIQXXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-4-34-27(31)24-22-10-5-6-11-23(22)26(30)28(35(32,33)21-14-12-17(2)13-15-21)25(24)20-9-7-8-19(16-20)18(3)29/h5-16,24-25H,4H2,1-3H3.
What are the key properties of ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-acetylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 138973404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).