[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C16H15FN2O3S — CID 9062162

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)CCC#N)sc2cccc(F)c12
InChIInChI=1S/C16H15FN2O3S/c1-10-14-11(17)5-3-6-12(14)23-15(10)16(21)22-9-13(20)19(2)8-4-7-18/h3,5-6H,4,8-9H2,1-2H3
InChIKeySSAPUOZCVAXYCU-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.88
Rot. Bonds5

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 9062162) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID9062162
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(C)CCC#N)sc2cccc(F)c12
InChIInChI=1S/C16H15FN2O3S/c1-10-14-11(17)5-3-6-12(14)23-15(10)16(21)22-9-13(20)19(2)8-4-7-18/h3,5-6H,4,8-9H2,1-2H3
InChIKeySSAPUOZCVAXYCU-UHFFFAOYSA-N
XLogP2.88
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386384
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062423
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386263
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 7847751
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062020
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 9062162) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N(C)CCC#N)sc2cccc(F)c12.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is SSAPUOZCVAXYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-10-14-11(17)5-3-6-12(14)23-15(10)16(21)22-9-13(20)19(2)8-4-7-18/h3,5-6H,4,8-9H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9062162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).