2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C17H18N5O2S3+ — CID 169279919

IUPAC2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCOCCS(=O)c1sc2nc(-c3nccs3)cc(C3=[N+](C)C=NC3)c2c1N
InChIInChI=1S/C17H18N5O2S3/c1-22-9-19-8-12(22)10-7-11(15-20-3-5-25-15)21-16-13(10)14(18)17(26-16)27(23)6-4-24-2/h3,5,7,9H,4,6,8,18H2,1-2H3/q+1
InChIKeyOYLMGGNNJOLPHD-UHFFFAOYSA-N
MW420.57 g/mol
LogP2.23
Rot. Bonds6

About 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 169279919) has the molecular formula C17H18N5O2S3+ and a molecular weight of 420.57 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID169279919
Molecular FormulaC17H18N5O2S3+
Molecular Weight420.57 g/mol
Exact Mass420.06
IUPAC Name2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCOCCS(=O)c1sc2nc(-c3nccs3)cc(C3=[N+](C)C=NC3)c2c1N
InChIInChI=1S/C17H18N5O2S3/c1-22-9-19-8-12(22)10-7-11(15-20-3-5-25-15)21-16-13(10)14(18)17(26-16)27(23)6-4-24-2/h3,5,7,9H,4,6,8,18H2,1-2H3/q+1
InChIKeyOYLMGGNNJOLPHD-UHFFFAOYSA-N
XLogP2.23
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 169279919) is 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is COCCS(=O)c1sc2nc(-c3nccs3)cc(C3=[N+](C)C=NC3)c2c1N.
What is the InChIKey of 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is OYLMGGNNJOLPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N5O2S3/c1-22-9-19-8-12(22)10-7-11(15-20-3-5-25-15)21-16-13(10)14(18)17(26-16)27(23)6-4-24-2/h3,5,7,9H,4,6,8,18H2,1-2H3/q+1.
What are the key properties of 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 420.57 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfinyl)-4-(1-methyl-4H-imidazol-1-ium-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 169279919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).