[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C18H10ClFN2O3S — CID 7395428

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H10ClFN2O3S/c19-16-12-6-5-11(20)7-14(12)26-17(16)18(24)25-9-15(23)22-13-4-2-1-3-10(13)8-21/h1-7H,9H2,(H,22,23)
InChIKeyWKMAYOVAAQGIBJ-UHFFFAOYSA-N
MW388.81 g/mol
LogP4.36
Rot. Bonds4

About [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 7395428) has the molecular formula C18H10ClFN2O3S and a molecular weight of 388.81 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID7395428
Molecular FormulaC18H10ClFN2O3S
Molecular Weight388.81 g/mol
Exact Mass388.01
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H10ClFN2O3S/c19-16-12-6-5-11(20)7-14(12)26-17(16)18(24)25-9-15(23)22-13-4-2-1-3-10(13)8-21/h1-7H,9H2,(H,22,23)
InChIKeyWKMAYOVAAQGIBJ-UHFFFAOYSA-N
XLogP4.36
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
[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
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3626414
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2416131
[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986989
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(3-fluorophenyl)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8666920
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2351055

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 7395428) is [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is N#Cc1ccccc1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is WKMAYOVAAQGIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClFN2O3S/c19-16-12-6-5-11(20)7-14(12)26-17(16)18(24)25-9-15(23)22-13-4-2-1-3-10(13)8-21/h1-7H,9H2,(H,22,23).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 388.81 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7395428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).