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

C20H19N3OS3 — CID 90051619

IUPAC2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H19N3OS3/c1-2-3-11-27(24)20-17(21)16-14(13-7-5-4-6-8-13)12-15(23-19(16)26-20)18-22-9-10-25-18/h4-10,12H,2-3,11,21H2,1H3
InChIKeyKXHHBYNKGJYZNF-UHFFFAOYSA-N
MW413.59 g/mol
LogP5.58
Rot. Bonds6

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

2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 90051619) has the molecular formula C20H19N3OS3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID90051619
Molecular FormulaC20H19N3OS3
Molecular Weight413.59 g/mol
Exact Mass413.07
IUPAC Name2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H19N3OS3/c1-2-3-11-27(24)20-17(21)16-14(13-7-5-4-6-8-13)12-15(23-19(16)26-20)18-22-9-10-25-18/h4-10,12H,2-3,11,21H2,1H3
InChIKeyKXHHBYNKGJYZNF-UHFFFAOYSA-N
XLogP5.58
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 90051619) is 2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is KXHHBYNKGJYZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS3/c1-2-3-11-27(24)20-17(21)16-14(13-7-5-4-6-8-13)12-15(23-19(16)26-20)18-22-9-10-25-18/h4-10,12H,2-3,11,21H2,1H3.
What are the key properties of 2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 413.59 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-phenyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 90051619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).