3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile

C23H20N4OS2 — CID 142485898

IUPAC3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile
SMILESCCCCS(=O)c1sc2nc(-c3cccnc3)cc(-c3cccc(C#N)c3)c2c1N
InChIInChI=1S/C23H20N4OS2/c1-2-3-10-30(28)23-21(25)20-18(16-7-4-6-15(11-16)13-24)12-19(27-22(20)29-23)17-8-5-9-26-14-17/h4-9,11-12,14H,2-3,10,25H2,1H3
InChIKeyCMPLQUJCDCOSCL-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.39
Rot. Bonds6

About 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile

3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile (PubChem CID 142485898) has the molecular formula C23H20N4OS2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile
PubChem CID142485898
Molecular FormulaC23H20N4OS2
Molecular Weight432.57 g/mol
Exact Mass432.11
IUPAC Name3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile
SMILESCCCCS(=O)c1sc2nc(-c3cccnc3)cc(-c3cccc(C#N)c3)c2c1N
InChIInChI=1S/C23H20N4OS2/c1-2-3-10-30(28)23-21(25)20-18(16-7-4-6-15(11-16)13-24)12-19(27-22(20)29-23)17-8-5-9-26-14-17/h4-9,11-12,14H,2-3,10,25H2,1H3
InChIKeyCMPLQUJCDCOSCL-UHFFFAOYSA-N
XLogP5.39
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile?
The IUPAC name of 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile (CID 142485898) is 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile.
What is the SMILES notation for 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile?
The canonical SMILES for 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile is CCCCS(=O)c1sc2nc(-c3cccnc3)cc(-c3cccc(C#N)c3)c2c1N.
What is the InChIKey of 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile?
The InChIKey is CMPLQUJCDCOSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS2/c1-2-3-10-30(28)23-21(25)20-18(16-7-4-6-15(11-16)13-24)12-19(27-22(20)29-23)17-8-5-9-26-14-17/h4-9,11-12,14H,2-3,10,25H2,1H3.
What are the key properties of 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile?
3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile has a molecular weight of 432.57 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-butylsulfinyl-6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 142485898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).