methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate

C11H13NO3S2 — CID 168670063

IUPACmethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CC(CS)CC1=O
InChIInChI=1S/C11H13NO3S2/c1-15-11(14)8-2-3-17-10(8)12-5-7(6-16)4-9(12)13/h2-3,7,16H,4-6H2,1H3
InChIKeyBZBWDJILZYXAHI-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.82
Rot. Bonds3

About methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate

methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 168670063) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID168670063
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Namemethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CC(CS)CC1=O
InChIInChI=1S/C11H13NO3S2/c1-15-11(14)8-2-3-17-10(8)12-5-7(6-16)4-9(12)13/h2-3,7,16H,4-6H2,1H3
InChIKeyBZBWDJILZYXAHI-UHFFFAOYSA-N
XLogP1.82
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.82
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

ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669845
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 168507386
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669843
[1-[3-(2,2-dimethylpropanoyl)thiophen-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680528
ethyl 4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669830
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
tert-butyl 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
CID 168696019
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate (CID 168670063) is methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate is COC(=O)c1ccsc1N1CC(CS)CC1=O.
What is the InChIKey of methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is BZBWDJILZYXAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-15-11(14)8-2-3-17-10(8)12-5-7(6-16)4-9(12)13/h2-3,7,16H,4-6H2,1H3.
What are the key properties of methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 168670063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).