2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

C13H16N4O3S — CID 79276728

IUPAC2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCc1ccnc2c1nc(SCC(=O)O)n2CC(=O)N(C)C
InChIInChI=1S/C13H16N4O3S/c1-8-4-5-14-12-11(8)15-13(21-7-10(19)20)17(12)6-9(18)16(2)3/h4-5H,6-7H2,1-3H3,(H,19,20)
InChIKeyTXSIWLBYPXRFNM-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.00
Rot. Bonds5

About 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 79276728) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID79276728
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCc1ccnc2c1nc(SCC(=O)O)n2CC(=O)N(C)C
InChIInChI=1S/C13H16N4O3S/c1-8-4-5-14-12-11(8)15-13(21-7-10(19)20)17(12)6-9(18)16(2)3/h4-5H,6-7H2,1-3H3,(H,19,20)
InChIKeyTXSIWLBYPXRFNM-UHFFFAOYSA-N
XLogP1.00
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 79276728) is 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is Cc1ccnc2c1nc(SCC(=O)O)n2CC(=O)N(C)C.
What is the InChIKey of 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is TXSIWLBYPXRFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-4-5-14-12-11(8)15-13(21-7-10(19)20)17(12)6-9(18)16(2)3/h4-5H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 79276728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).