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

C19H21N5O2S2 — CID 118059038

IUPAC2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3ncco3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H21N5O2S2/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3
InChIKeyPBHUCLPRQSGZNR-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.15
Rot. Bonds6

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

2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 118059038) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID118059038
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Name2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3ncco3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H21N5O2S2/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3
InChIKeyPBHUCLPRQSGZNR-UHFFFAOYSA-N
XLogP4.15
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 118059038) is 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3ncco3)cc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is PBHUCLPRQSGZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3.
What are the key properties of 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 415.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).