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

C12H15NO3S2 — CID 168669845

IUPACethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1N1CC(CS)CC1=O
InChIInChI=1S/C12H15NO3S2/c1-2-16-12(15)9-3-4-18-11(9)13-6-8(7-17)5-10(13)14/h3-4,8,17H,2,5-7H2,1H3
InChIKeyGAWAPWQKIBOKSG-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.21
Rot. Bonds4

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

ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 168669845) has the molecular formula C12H15NO3S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID168669845
Molecular FormulaC12H15NO3S2
Molecular Weight285.39 g/mol
Exact Mass285.05
IUPAC Nameethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1N1CC(CS)CC1=O
InChIInChI=1S/C12H15NO3S2/c1-2-16-12(15)9-3-4-18-11(9)13-6-8(7-17)5-10(13)14/h3-4,8,17H,2,5-7H2,1H3
InChIKeyGAWAPWQKIBOKSG-UHFFFAOYSA-N
XLogP2.21
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.21
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 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168670063
ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669843
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 168507386
ethyl 4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669830
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
[1-[3-(2,2-dimethylpropanoyl)thiophen-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680528
tert-butyl 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
CID 168696019
ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168672878
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
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 168507167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate (CID 168669845) is ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate is CCOC(=O)c1ccsc1N1CC(CS)CC1=O.
What is the InChIKey of ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is GAWAPWQKIBOKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S2/c1-2-16-12(15)9-3-4-18-11(9)13-6-8(7-17)5-10(13)14/h3-4,8,17H,2,5-7H2,1H3.
What are the key properties of ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 168669845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).