2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

C14H15N3O2S2 — CID 106431636

IUPAC2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESC#CCSCCn1c(SCC(=O)O)nc2c(C)ccnc21
InChIInChI=1S/C14H15N3O2S2/c1-3-7-20-8-6-17-13-12(10(2)4-5-15-13)16-14(17)21-9-11(18)19/h1,4-5H,6-9H2,2H3,(H,18,19)
InChIKeyPATOZUZXTKKLGV-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.28
Rot. Bonds7

About 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 106431636) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID106431636
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESC#CCSCCn1c(SCC(=O)O)nc2c(C)ccnc21
InChIInChI=1S/C14H15N3O2S2/c1-3-7-20-8-6-17-13-12(10(2)4-5-15-13)16-14(17)21-9-11(18)19/h1,4-5H,6-9H2,2H3,(H,18,19)
InChIKeyPATOZUZXTKKLGV-UHFFFAOYSA-N
XLogP2.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79277601
2-[3-[3-(dimethylamino)propyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79275685
2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 83205623
2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106188558
2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79276728
2-[1-(2-prop-2-ynylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106431624
2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 104828977
2-[7-methyl-3-(2-methylcyclopentyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79277603
2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79289245
3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid
CID 1258813
3-(2-amino-7-methylimidazo[4,5-b]pyridin-3-yl)-N-methylpropanamide
CID 79288464
2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 106431636) is 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is C#CCSCCn1c(SCC(=O)O)nc2c(C)ccnc21.
What is the InChIKey of 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is PATOZUZXTKKLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-3-7-20-8-6-17-13-12(10(2)4-5-15-13)16-14(17)21-9-11(18)19/h1,4-5H,6-9H2,2H3,(H,18,19).
What are the key properties of 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 321.43 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106431636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).