4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C19H21N5O2S3 — CID 118059078

IUPAC4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCOCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H21N5O2S3/c1-4-26-6-8-29(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)28-19)17-21-5-7-27-17/h5,7,9-10H,4,6,8,20H2,1-3H3
InChIKeyZAOVRHAWEOBXQA-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.86
Rot. Bonds7

About 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118059078) has the molecular formula C19H21N5O2S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118059078
Molecular FormulaC19H21N5O2S3
Molecular Weight447.61 g/mol
Exact Mass447.09
IUPAC Name4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCOCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H21N5O2S3/c1-4-26-6-8-29(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)28-19)17-21-5-7-27-17/h5,7,9-10H,4,6,8,20H2,1-3H3
InChIKeyZAOVRHAWEOBXQA-UHFFFAOYSA-N
XLogP3.86
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118059078) is 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCOCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is ZAOVRHAWEOBXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S3/c1-4-26-6-8-29(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)28-19)17-21-5-7-27-17/h5,7,9-10H,4,6,8,20H2,1-3H3.
What are the key properties of 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 447.61 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylimidazol-4-yl)-2-(2-ethoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).