[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C16H17NO3S — CID 7889772

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C16H17NO3S/c1-11-5-6-12(2)15(8-11)21-10-16(19)20-9-14(18)13-4-3-7-17-13/h3-8,17H,9-10H2,1-2H3
InChIKeyPPCHQSMATFLCRB-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.15
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7889772) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7889772
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C16H17NO3S/c1-11-5-6-12(2)15(8-11)21-10-16(19)20-9-14(18)13-4-3-7-17-13/h3-8,17H,9-10H2,1-2H3
InChIKeyPPCHQSMATFLCRB-UHFFFAOYSA-N
XLogP3.15
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856438
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788521
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444625
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16540001
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889811
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 23796798
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889812
(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16595248
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 9412911
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 7229445
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7889772) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)c2ccc[nH]2)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is PPCHQSMATFLCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-5-6-12(2)15(8-11)21-10-16(19)20-9-14(18)13-4-3-7-17-13/h3-8,17H,9-10H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 303.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7889772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).