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

C18H16N4OS3 — CID 118059091

IUPAC2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCC(C)S(=O)c1sc2nc(-c3nccs3)cc(-c3cccnc3)c2c1N
InChIInChI=1S/C18H16N4OS3/c1-10(2)26(23)18-15(19)14-12(11-4-3-5-20-9-11)8-13(22-17(14)25-18)16-21-6-7-24-16/h3-10H,19H2,1-2H3
InChIKeyYAKWNMCEXAHGMA-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.58
Rot. Bonds4

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

2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118059091) has the molecular formula C18H16N4OS3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118059091
Molecular FormulaC18H16N4OS3
Molecular Weight400.55 g/mol
Exact Mass400.05
IUPAC Name2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCC(C)S(=O)c1sc2nc(-c3nccs3)cc(-c3cccnc3)c2c1N
InChIInChI=1S/C18H16N4OS3/c1-10(2)26(23)18-15(19)14-12(11-4-3-5-20-9-11)8-13(22-17(14)25-18)16-21-6-7-24-16/h3-10H,19H2,1-2H3
InChIKeyYAKWNMCEXAHGMA-UHFFFAOYSA-N
XLogP4.58
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118059091) is 2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CC(C)S(=O)c1sc2nc(-c3nccs3)cc(-c3cccnc3)c2c1N.
What is the InChIKey of 2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is YAKWNMCEXAHGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS3/c1-10(2)26(23)18-15(19)14-12(11-4-3-5-20-9-11)8-13(22-17(14)25-18)16-21-6-7-24-16/h3-10H,19H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 400.55 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfinyl-4-pyridin-3-yl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).