3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid

C12H12N2O3S — CID 43237268

IUPAC3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESN#Cc1ccccc1NC(=O)CSCCC(=O)O
InChIInChI=1S/C12H12N2O3S/c13-7-9-3-1-2-4-10(9)14-11(15)8-18-6-5-12(16)17/h1-4H,5-6,8H2,(H,14,15)(H,16,17)
InChIKeyXJYLLRNPOCKJTJ-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.70
Rot. Bonds6

About 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237268) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237268
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESN#Cc1ccccc1NC(=O)CSCCC(=O)O
InChIInChI=1S/C12H12N2O3S/c13-7-9-3-1-2-4-10(9)14-11(15)8-18-6-5-12(16)17/h1-4H,5-6,8H2,(H,14,15)(H,16,17)
InChIKeyXJYLLRNPOCKJTJ-UHFFFAOYSA-N
XLogP1.70
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43238017
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
2-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81222454
N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749554
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
N-(2-cyanophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63659032
N-(2-cyanophenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7937569
N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244452
N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982248
N-(2-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80740419
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43237268) is 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid is N#Cc1ccccc1NC(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is XJYLLRNPOCKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-7-9-3-1-2-4-10(9)14-11(15)8-18-6-5-12(16)17/h1-4H,5-6,8H2,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).