methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C14H19NO5S — CID 18079363

IUPACmethyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)CSC(C)C(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C14H19NO5S/c1-7-11(14(18)20-5)8(2)15-12(7)13(17)9(3)21-6-10(16)19-4/h9,15H,6H2,1-5H3
InChIKeyRHDXQUFPUYZJPL-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.90
Rot. Bonds6

About methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 18079363) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID18079363
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)CSC(C)C(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C14H19NO5S/c1-7-11(14(18)20-5)8(2)15-12(7)13(17)9(3)21-6-10(16)19-4/h9,15H,6H2,1-5H3
InChIKeyRHDXQUFPUYZJPL-UHFFFAOYSA-N
XLogP1.90
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
CID 94199261
methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94199262
methyl 5-[(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40708982
methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135734727
methyl 5-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7692400
methyl 2,4-dimethyl-5-(2-morpholin-4-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 17399381
methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7354797
methyl 5-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7562566
methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8660679
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
CID 8647633
methyl 2,4-dimethyl-5-[(2S)-2-(4-propylpyridin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8877555
methyl 5-[2-(2-cyclohexylacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976556

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 18079363) is methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)CSC(C)C(=O)c1[nH]c(C)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is RHDXQUFPUYZJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-7-11(14(18)20-5)8(2)15-12(7)13(17)9(3)21-6-10(16)19-4/h9,15H,6H2,1-5H3.
What are the key properties of methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18079363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).