2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid

C12H10N4O3S — CID 104714654

IUPAC2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid
SMILESN#Cc1ccc2nc(SCC(=O)O)n(CC(N)=O)c2c1
InChIInChI=1S/C12H10N4O3S/c13-4-7-1-2-8-9(3-7)16(5-10(14)17)12(15-8)20-6-11(18)19/h1-3H,5-6H2,(H2,14,17)(H,18,19)
InChIKeyWVPDNXSRSJXYGD-UHFFFAOYSA-N
MW290.30 g/mol
LogP0.57
Rot. Bonds5

About 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid

2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104714654) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID104714654
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid
SMILESN#Cc1ccc2nc(SCC(=O)O)n(CC(N)=O)c2c1
InChIInChI=1S/C12H10N4O3S/c13-4-7-1-2-8-9(3-7)16(5-10(14)17)12(15-8)20-6-11(18)19/h1-3H,5-6H2,(H2,14,17)(H,18,19)
InChIKeyWVPDNXSRSJXYGD-UHFFFAOYSA-N
XLogP0.57
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 113465116
2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347347
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 104763095
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070858
methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate
CID 104714869
2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763111
2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
CID 115470270
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid (CID 104714654) is 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid is N#Cc1ccc2nc(SCC(=O)O)n(CC(N)=O)c2c1.
What is the InChIKey of 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WVPDNXSRSJXYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c13-4-7-1-2-8-9(3-7)16(5-10(14)17)12(15-8)20-6-11(18)19/h1-3H,5-6H2,(H2,14,17)(H,18,19).
What are the key properties of 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 290.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104714654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).