methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate

C12H14ClNO3S — CID 168687546

IUPACmethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(N2CC(Cl)CC2=O)s1
InChIInChI=1S/C12H14ClNO3S/c1-3-8-5-9(12(16)17-2)11(18-8)14-6-7(13)4-10(14)15/h5,7H,3-4,6H2,1-2H3
InChIKeyQWWTYAFFSRBFND-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.44
Rot. Bonds3

About methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate

methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate (PubChem CID 168687546) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate
PubChem CID168687546
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Namemethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(N2CC(Cl)CC2=O)s1
InChIInChI=1S/C12H14ClNO3S/c1-3-8-5-9(12(16)17-2)11(18-8)14-6-7(13)4-10(14)15/h5,7H,3-4,6H2,1-2H3
InChIKeyQWWTYAFFSRBFND-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-ethyl-2-(4-hydroxy-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
CID 168702068
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168672878
methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate
CID 23309923
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate
CID 168688443
methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168687711
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 168507386
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
CID 168687503

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate (CID 168687546) is methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(N2CC(Cl)CC2=O)s1.
What is the InChIKey of methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate?
The InChIKey is QWWTYAFFSRBFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-3-8-5-9(12(16)17-2)11(18-8)14-6-7(13)4-10(14)15/h5,7H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate?
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate has a molecular weight of 287.77 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 168687546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).