(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C21H23NO3S — CID 55306418

IUPAC(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCc1ccc(COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23NO3S/c1-16-8-10-17(11-9-16)14-25-21(24)18-6-2-3-7-19(18)26-15-20(23)22-12-4-5-13-22/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyQGFSAXFYRPBXJO-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.07
Rot. Bonds6

About (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 55306418) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID55306418
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCc1ccc(COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23NO3S/c1-16-8-10-17(11-9-16)14-25-21(24)18-6-2-3-7-19(18)26-15-20(23)22-12-4-5-13-22/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyQGFSAXFYRPBXJO-UHFFFAOYSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638596
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
(5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55817830
ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55306358
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7199870
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7283935
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16616439
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16624215
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502270

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 55306418) is (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is Cc1ccc(COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is QGFSAXFYRPBXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-16-8-10-17(11-9-16)14-25-21(24)18-6-2-3-7-19(18)26-15-20(23)22-12-4-5-13-22/h2-3,6-11H,4-5,12-15H2,1H3.
What are the key properties of (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 369.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 55306418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).