2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C18H18N4O2S3 — CID 122624287

IUPAC2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ocnc3C)c2c1N
InChIInChI=1S/C18H18N4O2S3/c1-3-4-7-27(23)18-14(19)13-11(15-10(2)21-9-24-15)8-12(22-17(13)26-18)16-20-5-6-25-16/h5-6,8-9H,3-4,7,19H2,1-2H3
InChIKeyCXSUNUDODZXPJA-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.87
Rot. Bonds6

About 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 122624287) has the molecular formula C18H18N4O2S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID122624287
Molecular FormulaC18H18N4O2S3
Molecular Weight418.57 g/mol
Exact Mass418.06
IUPAC Name2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ocnc3C)c2c1N
InChIInChI=1S/C18H18N4O2S3/c1-3-4-7-27(23)18-14(19)13-11(15-10(2)21-9-24-15)8-12(22-17(13)26-18)16-20-5-6-25-16/h5-6,8-9H,3-4,7,19H2,1-2H3
InChIKeyCXSUNUDODZXPJA-UHFFFAOYSA-N
XLogP4.87
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 122624287) is 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ocnc3C)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is CXSUNUDODZXPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S3/c1-3-4-7-27(23)18-14(19)13-11(15-10(2)21-9-24-15)8-12(22-17(13)26-18)16-20-5-6-25-16/h5-6,8-9H,3-4,7,19H2,1-2H3.
What are the key properties of 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 418.57 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-(4-methyl-1,3-oxazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 122624287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).