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

C18H18N4OS4 — CID 122624234

IUPAC2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3nc(C)cs3)c2c1N
InChIInChI=1S/C18H18N4OS4/c1-3-4-7-27(23)18-14(19)13-11(15-21-10(2)9-25-15)8-12(22-17(13)26-18)16-20-5-6-24-16/h5-6,8-9H,3-4,7,19H2,1-2H3
InChIKeyKNVROSHYGSPHBG-UHFFFAOYSA-N
MW434.64 g/mol
LogP5.34
Rot. Bonds6

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

2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 122624234) has the molecular formula C18H18N4OS4 and a molecular weight of 434.64 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID122624234
Molecular FormulaC18H18N4OS4
Molecular Weight434.64 g/mol
Exact Mass434.04
IUPAC Name2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3nc(C)cs3)c2c1N
InChIInChI=1S/C18H18N4OS4/c1-3-4-7-27(23)18-14(19)13-11(15-21-10(2)9-25-15)8-12(22-17(13)26-18)16-20-5-6-24-16/h5-6,8-9H,3-4,7,19H2,1-2H3
InChIKeyKNVROSHYGSPHBG-UHFFFAOYSA-N
XLogP5.34
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-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-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 122624234) is 2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-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-thiazol-2-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-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3nc(C)cs3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is KNVROSHYGSPHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS4/c1-3-4-7-27(23)18-14(19)13-11(15-21-10(2)9-25-15)8-12(22-17(13)26-18)16-20-5-6-24-16/h5-6,8-9H,3-4,7,19H2,1-2H3.
What are the key properties of 2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-(4-methyl-1,3-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 434.64 g/mol, XLogP of 5.34, 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-thiazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 122624234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).