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

C15H21N3O2S — CID 104828977

IUPAC2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCc1ccnc2c1nc(SCC(=O)O)n2C(C)C(C)(C)C
InChIInChI=1S/C15H21N3O2S/c1-9-6-7-16-13-12(9)17-14(21-8-11(19)20)18(13)10(2)15(3,4)5/h6-7,10H,8H2,1-5H3,(H,19,20)
InChIKeyZZDAYFUXXDFGBI-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.52
Rot. Bonds4

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

2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 104828977) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID104828977
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCc1ccnc2c1nc(SCC(=O)O)n2C(C)C(C)(C)C
InChIInChI=1S/C15H21N3O2S/c1-9-6-7-16-13-12(9)17-14(21-8-11(19)20)18(13)10(2)15(3,4)5/h6-7,10H,8H2,1-5H3,(H,19,20)
InChIKeyZZDAYFUXXDFGBI-UHFFFAOYSA-N
XLogP3.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106188558
2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79277601
2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79276728
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
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-methylcyclopentyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79277603
2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106431636
2-[4-chloro-1-(3-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836688
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100
2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337566
2-[3-(1-thiophen-2-ylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79273840

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 104828977) is 2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is Cc1ccnc2c1nc(SCC(=O)O)n2C(C)C(C)(C)C.
What is the InChIKey of 2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is ZZDAYFUXXDFGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-9-6-7-16-13-12(9)17-14(21-8-11(19)20)18(13)10(2)15(3,4)5/h6-7,10H,8H2,1-5H3,(H,19,20).
What are the key properties of 2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 307.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104828977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).