methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate

C11H13NO3S2 — CID 168709030

IUPACmethyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1N1CC(S)CC1=O
InChIInChI=1S/C11H13NO3S2/c1-6-3-8(10(17-6)11(14)15-2)12-5-7(16)4-9(12)13/h3,7,16H,4-5H2,1-2H3
InChIKeyGVVOIFGUMGITRI-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.88
Rot. Bonds2

About methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate

methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate (PubChem CID 168709030) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate
PubChem CID168709030
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Namemethyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)cc1N1CC(S)CC1=O
InChIInChI=1S/C11H13NO3S2/c1-6-3-8(10(17-6)11(14)15-2)12-5-7(16)4-9(12)13/h3,7,16H,4-5H2,1-2H3
InChIKeyGVVOIFGUMGITRI-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-amino-2-oxopyrrolidin-1-yl)-5-methylthiophene-2-carboxylate
CID 168699910
methyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708465
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
methyl 3-fluoro-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708423
methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
CID 168708408
methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168708485
methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708416
ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708231
ethyl 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708241
3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708761
1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709013
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate (CID 168709030) is methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate is COC(=O)c1sc(C)cc1N1CC(S)CC1=O.
What is the InChIKey of methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate?
The InChIKey is GVVOIFGUMGITRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-6-3-8(10(17-6)11(14)15-2)12-5-7(16)4-9(12)13/h3,7,16H,4-5H2,1-2H3.
What are the key properties of methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate?
methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 168709030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).