[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C25H22ClNO3S — CID 2359177

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClNO3S/c26-22-9-11-23(12-10-22)31-17-18-5-7-20(8-6-18)25(29)30-16-24(28)27-14-13-19-3-1-2-4-21(19)15-27/h1-12H,13-17H2
InChIKeyIVWBNKWUJMKCTK-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.37
Rot. Bonds6

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 2359177) has the molecular formula C25H22ClNO3S and a molecular weight of 451.98 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID2359177
Molecular FormulaC25H22ClNO3S
Molecular Weight451.98 g/mol
Exact Mass451.10
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClNO3S/c26-22-9-11-23(12-10-22)31-17-18-5-7-20(8-6-18)25(29)30-16-24(28)27-14-13-19-3-1-2-4-21(19)15-27/h1-12H,13-17H2
InChIKeyIVWBNKWUJMKCTK-UHFFFAOYSA-N
XLogP5.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416378
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 26058523
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769284
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3345275
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2119073
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2469053

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 2359177) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is IVWBNKWUJMKCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3S/c26-22-9-11-23(12-10-22)31-17-18-5-7-20(8-6-18)25(29)30-16-24(28)27-14-13-19-3-1-2-4-21(19)15-27/h1-12H,13-17H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 451.98 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2359177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).