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

C14H17N3O2S — CID 106188558

IUPAC2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCC(C)=CCn1c(SCC(=O)O)nc2c(C)ccnc21
InChIInChI=1S/C14H17N3O2S/c1-9(2)5-7-17-13-12(10(3)4-6-15-13)16-14(17)20-8-11(18)19/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyNPBFNDARMIGFCX-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.88
Rot. Bonds5

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

2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 106188558) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID106188558
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCC(C)=CCn1c(SCC(=O)O)nc2c(C)ccnc21
InChIInChI=1S/C14H17N3O2S/c1-9(2)5-7-17-13-12(10(3)4-6-15-13)16-14(17)20-8-11(18)19/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyNPBFNDARMIGFCX-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79276728
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-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106431636
2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 104828977
2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188586
2-[7-methyl-3-(2-methylcyclopentyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79277603
2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188602
2-(5-methyl-3-prop-2-enylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 81138149
2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518
2-[2-(1-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]acetamide
CID 79293274

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 106188558) is 2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is CC(C)=CCn1c(SCC(=O)O)nc2c(C)ccnc21.
What is the InChIKey of 2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is NPBFNDARMIGFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9(2)5-7-17-13-12(10(3)4-6-15-13)16-14(17)20-8-11(18)19/h4-6H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 291.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106188558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).