2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid

C11H9FN2O3S — CID 2814775

IUPAC2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESN#Cc1c(F)cccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C11H9FN2O3S/c12-8-2-1-3-9(7(8)4-13)14-10(15)5-18-6-11(16)17/h1-3H,5-6H2,(H,14,15)(H,16,17)
InChIKeyPCQLPRPJRSVBQA-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.45
Rot. Bonds5

About 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 2814775) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID2814775
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESN#Cc1c(F)cccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C11H9FN2O3S/c12-8-2-1-3-9(7(8)4-13)14-10(15)5-18-6-11(16)17/h1-3H,5-6H2,(H,14,15)(H,16,17)
InChIKeyPCQLPRPJRSVBQA-UHFFFAOYSA-N
XLogP1.45
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352
2-chloro-N-(2-cyano-3-fluorophenyl)acetamide
CID 2781266
2-amino-N-(2-cyano-3-fluorophenyl)acetamide
CID 43580746
3-chloro-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580715
N-(2-cyano-3-fluorophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80740497
2-anilino-N-(2-cyano-3-fluorophenyl)acetamide
CID 60862601
N-(2-cyano-3-fluorophenyl)-2-(4-cyanophenyl)acetamide
CID 63611856
2-chloro-N-[(2-cyano-3-fluorophenyl)carbamoyl]acetamide
CID 43580813
N-(2-cyano-3-fluorophenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 113234244
2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
CID 107438042
N-(2-cyano-3-fluorophenyl)-3-(furan-2-yl)propanamide
CID 43580455

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid (CID 2814775) is 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid is N#Cc1c(F)cccc1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PCQLPRPJRSVBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c12-8-2-1-3-9(7(8)4-13)14-10(15)5-18-6-11(16)17/h1-3H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 268.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2814775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).