(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C15H13ClFNO3S — CID 2569247

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H13ClFNO3S/c16-13-10-4-3-9(17)7-11(10)22-14(13)15(20)21-8-12(19)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8H2
InChIKeyWNQRHEJQBBPIKO-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.47
Rot. Bonds3

About (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2569247) has the molecular formula C15H13ClFNO3S and a molecular weight of 341.79 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2569247
Molecular FormulaC15H13ClFNO3S
Molecular Weight341.79 g/mol
Exact Mass341.03
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H13ClFNO3S/c16-13-10-4-3-9(17)7-11(10)22-14(13)15(20)21-8-12(19)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8H2
InChIKeyWNQRHEJQBBPIKO-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2357974
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 18157083
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8666920
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231
(2-oxo-2-piperidin-1-ylethyl) 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3978047
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4241051
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4590844
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568600
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46824292

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2569247) is (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)N1CCCC1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is WNQRHEJQBBPIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3S/c16-13-10-4-3-9(17)7-11(10)22-14(13)15(20)21-8-12(19)18-5-1-2-6-18/h3-4,7H,1-2,5-6,8H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 341.79 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2569247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).