[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

C19H12ClFN2O3S — CID 9309650

IUPAC[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H12ClFN2O3S/c1-10(18(24)23-14-4-2-11(9-22)15(20)8-14)26-19(25)17-7-12-6-13(21)3-5-16(12)27-17/h2-8,10H,1H3,(H,23,24)/t10-/m0/s1
InChIKeyRCDJJPCVXITEJM-JTQLQIEISA-N
MW402.83 g/mol
LogP4.75
Rot. Bonds4

About [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 9309650) has the molecular formula C19H12ClFN2O3S and a molecular weight of 402.83 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID9309650
Molecular FormulaC19H12ClFN2O3S
Molecular Weight402.83 g/mol
Exact Mass402.02
IUPAC Name[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H12ClFN2O3S/c1-10(18(24)23-14-4-2-11(9-22)15(20)8-14)26-19(25)17-7-12-6-13(21)3-5-16(12)27-17/h2-8,10H,1H3,(H,23,24)/t10-/m0/s1
InChIKeyRCDJJPCVXITEJM-JTQLQIEISA-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 [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950844
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732071
[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029439
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732127
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 55418301
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 43015173
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 9309650) is [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is RCDJJPCVXITEJM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H12ClFN2O3S/c1-10(18(24)23-14-4-2-11(9-22)15(20)8-14)26-19(25)17-7-12-6-13(21)3-5-16(12)27-17/h2-8,10H,1H3,(H,23,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-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 [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9309650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).