2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid

C17H14N2O3S — CID 3674520

IUPAC2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
SMILESN#Cc1ccc(NC(=O)C(SCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H14N2O3S/c18-10-12-6-8-14(9-7-12)19-17(22)16(23-11-15(20)21)13-4-2-1-3-5-13/h1-9,16H,11H2,(H,19,22)(H,20,21)
InChIKeyOPPQMCFNCKIGQX-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.06
Rot. Bonds6

About 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid

2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid (PubChem CID 3674520) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
PubChem CID3674520
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
SMILESN#Cc1ccc(NC(=O)C(SCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H14N2O3S/c18-10-12-6-8-14(9-7-12)19-17(22)16(23-11-15(20)21)13-4-2-1-3-5-13/h1-9,16H,11H2,(H,19,22)(H,20,21)
InChIKeyOPPQMCFNCKIGQX-UHFFFAOYSA-N
XLogP3.06
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyanophenyl)-2-phenylbutanamide
CID 4632444
2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate
CID 6987287
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842871
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137
ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 3505368
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
(2S)-2-(4-cyanophenoxy)-N-(4-methylphenyl)-2-phenylacetamide
CID 9012640
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N,2-diphenylacetamide
CID 46667188
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392111
N-(4-cyanophenyl)-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 41176479

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid (CID 3674520) is 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid is N#Cc1ccc(NC(=O)C(SCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid?
The InChIKey is OPPQMCFNCKIGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c18-10-12-6-8-14(9-7-12)19-17(22)16(23-11-15(20)21)13-4-2-1-3-5-13/h1-9,16H,11H2,(H,19,22)(H,20,21).
What are the key properties of 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid?
2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid has a molecular weight of 326.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid is sourced from PubChem (CID 3674520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).