[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C21H17FN2O4S — CID 7736103

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)sc2cccc(F)c12
InChIInChI=1S/C21H17FN2O4S/c1-12(20(25)24-14-8-6-13(10-23)7-9-14)28-21(26)19-15(11-27-2)18-16(22)4-3-5-17(18)29-19/h3-9,12H,11H2,1-2H3,(H,24,25)/t12-/m0/s1
InChIKeyMHTJEFWAPKCKGA-LBPRGKRZSA-N
MW412.44 g/mol
LogP4.24
Rot. Bonds6

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 7736103) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID7736103
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)sc2cccc(F)c12
InChIInChI=1S/C21H17FN2O4S/c1-12(20(25)24-14-8-6-13(10-23)7-9-14)28-21(26)19-15(11-27-2)18-16(22)4-3-5-17(18)29-19/h3-9,12H,11H2,1-2H3,(H,24,25)/t12-/m0/s1
InChIKeyMHTJEFWAPKCKGA-LBPRGKRZSA-N
XLogP4.24
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736074
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736120
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859050
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7588123
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55717609
dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
CID 55388544
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504822
4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 27667659
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 7736103) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)sc2cccc(F)c12.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is MHTJEFWAPKCKGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-12(20(25)24-14-8-6-13(10-23)7-9-14)28-21(26)19-15(11-27-2)18-16(22)4-3-5-17(18)29-19/h3-9,12H,11H2,1-2H3,(H,24,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7736103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).