2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

C21H22N4OS2 — CID 118059021

IUPAC2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccn3C)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H22N4OS2/c1-3-4-12-28(26)21-18(22)17-15(14-8-6-5-7-9-14)13-16(24-20(17)27-21)19-23-10-11-25(19)2/h5-11,13H,3-4,12,22H2,1-2H3
InChIKeyNPFOQDHYGKUBNG-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.85
Rot. Bonds6

About 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 118059021) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
PubChem CID118059021
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccn3C)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H22N4OS2/c1-3-4-12-28(26)21-18(22)17-15(14-8-6-5-7-9-14)13-16(24-20(17)27-21)19-23-10-11-25(19)2/h5-11,13H,3-4,12,22H2,1-2H3
InChIKeyNPFOQDHYGKUBNG-UHFFFAOYSA-N
XLogP4.85
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (CID 118059021) is 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccn3C)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The InChIKey is NPFOQDHYGKUBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-3-4-12-28(26)21-18(22)17-15(14-8-6-5-7-9-14)13-16(24-20(17)27-21)19-23-10-11-25(19)2/h5-11,13H,3-4,12,22H2,1-2H3.
What are the key properties of 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 410.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118059021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).