1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone

C16H15N3O3S — CID 3999131

IUPAC1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ncccc3[nH]2)cc1OC
InChIInChI=1S/C16H15N3O3S/c1-21-13-6-5-10(8-14(13)22-2)12(20)9-23-16-18-11-4-3-7-17-15(11)19-16/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyMSADXYKGXYRMOT-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.95
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone

1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone (PubChem CID 3999131) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
PubChem CID3999131
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ncccc3[nH]2)cc1OC
InChIInChI=1S/C16H15N3O3S/c1-21-13-6-5-10(8-14(13)22-2)12(20)9-23-16-18-11-4-3-7-17-15(11)19-16/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyMSADXYKGXYRMOT-UHFFFAOYSA-N
XLogP2.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 665931
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone
CID 659110
N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 24769779
1-(1,3-benzodioxol-5-yl)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]ethanone
CID 1849630
1-(1,3-benzodioxol-5-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 1994311
1-(2,5-Dimethoxy-phenyl)-2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-ethanone
CID 652878
1-Benzo[1,3]dioxol-5-yl-2-(5-methyl-1H-benzoimidazol-2-ylsulfanyl)-ethanone
CID 743593
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 2649578
2-{[(4-Methoxyphenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridine
CID 14956568
4-{[2-(Benzylsulfanyl)-3H-imidazo[4,5-B]pyridin-3-YL]methyl}-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 16011470
(E)-1-(3,2-a]pyridin-3-yl)prop-2-en-1-one
CID 54599698
4-[2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-2-carboxamide
CID 76321827

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone (CID 3999131) is 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2nc3ncccc3[nH]2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone?
The InChIKey is MSADXYKGXYRMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-13-6-5-10(8-14(13)22-2)12(20)9-23-16-18-11-4-3-7-17-15(11)19-16/h3-8H,9H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone?
1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone has a molecular weight of 329.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone is sourced from PubChem (CID 3999131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).