[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C19H12ClFN2O3S — CID 8762646

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H12ClFN2O3S/c1-10(18(24)23-13-4-2-3-11(7-13)9-22)26-19(25)17-16(20)14-6-5-12(21)8-15(14)27-17/h2-8,10H,1H3,(H,23,24)/t10-/m1/s1
InChIKeyXLPASFWGAJUMNJ-SNVBAGLBSA-N
MW402.83 g/mol
LogP4.75
Rot. Bonds4

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8762646) has the molecular formula C19H12ClFN2O3S and a molecular weight of 402.83 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8762646
Molecular FormulaC19H12ClFN2O3S
Molecular Weight402.83 g/mol
Exact Mass402.02
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H12ClFN2O3S/c1-10(18(24)23-13-4-2-3-11(7-13)9-22)26-19(25)17-16(20)14-6-5-12(21)8-15(14)27-17/h2-8,10H,1H3,(H,23,24)/t10-/m1/s1
InChIKeyXLPASFWGAJUMNJ-SNVBAGLBSA-N
XLogP4.75
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-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

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46617448
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837449
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7505193
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 8762646) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1sc2cc(F)ccc2c1Cl)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is XLPASFWGAJUMNJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H12ClFN2O3S/c1-10(18(24)23-13-4-2-3-11(7-13)9-22)26-19(25)17-16(20)14-6-5-12(21)8-15(14)27-17/h2-8,10H,1H3,(H,23,24)/t10-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 402.83 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8762646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).