ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate

C13H17NO3S2 — CID 168669843

IUPACethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1N1CC(CS)CC1=O
InChIInChI=1S/C13H17NO3S2/c1-3-17-13(16)10-4-8(2)19-12(10)14-6-9(7-18)5-11(14)15/h4,9,18H,3,5-7H2,1-2H3
InChIKeyKEQKLJNBIGLLFO-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.52
Rot. Bonds4

About ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate

ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 168669843) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID168669843
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Nameethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1N1CC(CS)CC1=O
InChIInChI=1S/C13H17NO3S2/c1-3-17-13(16)10-4-8(2)19-12(10)14-6-9(7-18)5-11(14)15/h4,9,18H,3,5-7H2,1-2H3
InChIKeyKEQKLJNBIGLLFO-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.52
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-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669845
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168672878
ethyl 4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669830
methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168670063
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 168507167
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-dimethylthiophene-3-carboxylate
CID 168699288
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate (CID 168669843) is ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1N1CC(CS)CC1=O.
What is the InChIKey of ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is KEQKLJNBIGLLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-3-17-13(16)10-4-8(2)19-12(10)14-6-9(7-18)5-11(14)15/h4,9,18H,3,5-7H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate?
ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 299.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 168669843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).