methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate

C15H13N3O3S — CID 19821986

IUPACmethyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate
SMILESCOC(=O)CS(=O)c1ccc(-c2nc3ccncc3[nH]2)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-14(19)9-22(20)11-4-2-10(3-5-11)15-17-12-6-7-16-8-13(12)18-15/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDKZBIBRGGXXSAY-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.91
Rot. Bonds4

About methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate

methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate (PubChem CID 19821986) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate
PubChem CID19821986
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Namemethyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate
SMILESCOC(=O)CS(=O)c1ccc(-c2nc3ccncc3[nH]2)cc1
InChIInChI=1S/C15H13N3O3S/c1-21-14(19)9-22(20)11-4-2-10(3-5-11)15-17-12-6-7-16-8-13(12)18-15/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDKZBIBRGGXXSAY-UHFFFAOYSA-N
XLogP1.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)anilino]ethanol
CID 63268630
4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoic acid
CID 71213014
methyl 3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoate
CID 100957972
2-(4-butoxyphenyl)-3H-imidazo[4,5-c]pyridine;hydrochloride
CID 13450790
methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methoxyphenoxy]acetate
CID 19821943
2-(4-propylsulfanylphenyl)-3H-imidazo[4,5-c]pyridine
CID 19821990
2-(3-methoxy-4-prop-2-ynoxyphenyl)-3H-imidazo[4,5-c]pyridine
CID 19821912
2-[4-[2-(benzenesulfinyl)ethoxy]-6-methoxynaphthalen-2-yl]-3H-imidazo[4,5-c]pyridine
CID 54354418
methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 18685918
5-chloro-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]thiophene-3-carboxamide
CID 155963164
2-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1-(3,5-dimethoxyphenyl)ethanone
CID 158200090
2-(4-methoxy-2-methylsulfinylphenyl)-3H-imidazo[4,5-c]pyridine
CID 13450844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate?
The IUPAC name of methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate (CID 19821986) is methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate.
What is the SMILES notation for methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate?
The canonical SMILES for methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate is COC(=O)CS(=O)c1ccc(-c2nc3ccncc3[nH]2)cc1.
What is the InChIKey of methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate?
The InChIKey is DKZBIBRGGXXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-21-14(19)9-22(20)11-4-2-10(3-5-11)15-17-12-6-7-16-8-13(12)18-15/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate?
methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate has a molecular weight of 315.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]sulfinylacetate is sourced from PubChem (CID 19821986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).