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

C17H16N4OS4 — CID 118051948

IUPAC2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3nccs3)c2c1N
InChIInChI=1S/C17H16N4OS4/c1-2-3-8-26(22)17-13(18)12-10(14-19-4-6-23-14)9-11(21-16(12)25-17)15-20-5-7-24-15/h4-7,9H,2-3,8,18H2,1H3
InChIKeyTYJBYGMGVSFXRL-UHFFFAOYSA-N
MW420.61 g/mol
LogP5.03
Rot. Bonds6

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

2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118051948) has the molecular formula C17H16N4OS4 and a molecular weight of 420.61 g/mol. Its IUPAC name is 2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118051948
Molecular FormulaC17H16N4OS4
Molecular Weight420.61 g/mol
Exact Mass420.02
IUPAC Name2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3nccs3)c2c1N
InChIInChI=1S/C17H16N4OS4/c1-2-3-8-26(22)17-13(18)12-10(14-19-4-6-23-14)9-11(21-16(12)25-17)15-20-5-7-24-15/h4-7,9H,2-3,8,18H2,1H3
InChIKeyTYJBYGMGVSFXRL-UHFFFAOYSA-N
XLogP5.03
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118051948) is 2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3nccs3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is TYJBYGMGVSFXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS4/c1-2-3-8-26(22)17-13(18)12-10(14-19-4-6-23-14)9-11(21-16(12)25-17)15-20-5-7-24-15/h4-7,9H,2-3,8,18H2,1H3.
What are the key properties of 2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 420.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4,6-bis(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118051948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).