2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid

C13H16N2O3S — CID 112757871

IUPAC2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid
SMILESCCCOc1nn(C)c2ccc(SCC(=O)O)cc12
InChIInChI=1S/C13H16N2O3S/c1-3-6-18-13-10-7-9(19-8-12(16)17)4-5-11(10)15(2)14-13/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyAVOWNLNURYRFSZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.54
Rot. Bonds6

About 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid

2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid (PubChem CID 112757871) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid
PubChem CID112757871
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid
SMILESCCCOc1nn(C)c2ccc(SCC(=O)O)cc12
InChIInChI=1S/C13H16N2O3S/c1-3-6-18-13-10-7-9(19-8-12(16)17)4-5-11(10)15(2)14-13/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyAVOWNLNURYRFSZ-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methyl-3-propoxyindazol-6-yl)methanamine
CID 112757825
2-(5-bromo-1-methylindazol-3-yl)oxy-N-butylacetamide
CID 100816479
4-(5-bromo-1-methylindazol-3-yl)oxy-N-(2-methoxyethyl)butanamide
CID 100820914
N-(3-ethoxy-1-methylindazol-5-yl)-4-methylpentanamide
CID 100830616
1-[3-(2-methoxyethoxy)-1-methylindazol-6-yl]ethanone
CID 112757846
N-(3-ethoxy-1-methylindazol-5-yl)-2,5-dimethylfuran-3-carboxamide
CID 100830839
2-(4-amino-3-propoxyphenyl)sulfanyl-N-methylacetamide
CID 114231685
2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid
CID 68870204
2-[5,7-bis(carboxymethylsulfanyl)naphthalen-2-yl]sulfanylacetic acid
CID 171774523
2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
CID 54542120
2-(5-bromo-1-methylindazol-3-yl)oxy-N-prop-2-enylacetamide
CID 100829453
2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
CID 12993801

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid (CID 112757871) is 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid is CCCOc1nn(C)c2ccc(SCC(=O)O)cc12.
What is the InChIKey of 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid?
The InChIKey is AVOWNLNURYRFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-6-18-13-10-7-9(19-8-12(16)17)4-5-11(10)15(2)14-13/h4-5,7H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid?
2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid has a molecular weight of 280.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-propoxyindazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 112757871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).