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

C19H21N5O2S3 — CID 122635071

IUPAC2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H21N5O2S3/c1-4-5-8-29(25,26)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)28-19)17-21-6-7-27-17/h6-7,9-10H,4-5,8,20H2,1-3H3
InChIKeyGNXYKQIQVBZNRV-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.28
Rot. Bonds6

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

2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 122635071) has the molecular formula C19H21N5O2S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID122635071
Molecular FormulaC19H21N5O2S3
Molecular Weight447.61 g/mol
Exact Mass447.09
IUPAC Name2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H21N5O2S3/c1-4-5-8-29(25,26)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)28-19)17-21-6-7-27-17/h6-7,9-10H,4-5,8,20H2,1-3H3
InChIKeyGNXYKQIQVBZNRV-UHFFFAOYSA-N
XLogP4.28
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 122635071) is 2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is GNXYKQIQVBZNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S3/c1-4-5-8-29(25,26)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)28-19)17-21-6-7-27-17/h6-7,9-10H,4-5,8,20H2,1-3H3.
What are the key properties of 2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 447.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 122635071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).