[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C24H22ClNO5S2 — CID 2347247

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)OCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C24H22ClNO5S2/c1-16-6-8-18(9-7-16)33(29,30)26-13-12-17-4-2-3-5-19(17)20(26)14-24(28)31-15-21(27)22-10-11-23(25)32-22/h2-11,20H,12-15H2,1H3/t20-/m1/s1
InChIKeyIXLFBAQZJTWKEU-HXUWFJFHSA-N
MW504.03 g/mol
LogP4.81
Rot. Bonds7

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2347247) has the molecular formula C24H22ClNO5S2 and a molecular weight of 504.03 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID2347247
Molecular FormulaC24H22ClNO5S2
Molecular Weight504.03 g/mol
Exact Mass503.06
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)OCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C24H22ClNO5S2/c1-16-6-8-18(9-7-16)33(29,30)26-13-12-17-4-2-3-5-19(17)20(26)14-24(28)31-15-21(27)22-10-11-23(25)32-22/h2-11,20H,12-15H2,1H3/t20-/m1/s1
InChIKeyIXLFBAQZJTWKEU-HXUWFJFHSA-N
XLogP4.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2347247) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)OCC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is IXLFBAQZJTWKEU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22ClNO5S2/c1-16-6-8-18(9-7-16)33(29,30)26-13-12-17-4-2-3-5-19(17)20(26)14-24(28)31-15-21(27)22-10-11-23(25)32-22/h2-11,20H,12-15H2,1H3/t20-/m1/s1.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 504.03 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2347247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).