4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile

C21H17N3OS3 — CID 118050707

IUPAC4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile
SMILESN#CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H17N3OS3/c22-10-4-5-12-28(25)21-19(23)18-15(14-7-2-1-3-8-14)13-16(24-20(18)27-21)17-9-6-11-26-17/h1-3,6-9,11,13H,4-5,12,23H2
InChIKeyNKABCRZZRGTSIZ-UHFFFAOYSA-N
MW423.59 g/mol
LogP5.69
Rot. Bonds6

About 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile

4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile (PubChem CID 118050707) has the molecular formula C21H17N3OS3 and a molecular weight of 423.59 g/mol. Its IUPAC name is 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile.

Molecular Properties

Compound Name4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile
PubChem CID118050707
Molecular FormulaC21H17N3OS3
Molecular Weight423.59 g/mol
Exact Mass423.05
IUPAC Name4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile
SMILESN#CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H17N3OS3/c22-10-4-5-12-28(25)21-19(23)18-15(14-7-2-1-3-8-14)13-16(24-20(18)27-21)17-9-6-11-26-17/h1-3,6-9,11,13H,4-5,12,23H2
InChIKeyNKABCRZZRGTSIZ-UHFFFAOYSA-N
XLogP5.69
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile with MolForge

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Related Compounds

2-(Butane-1-sulfinyl)-4-phenyl-6-(thiophen-2-yl)thieno(2,3-b)pyridin-3-amine
CID 3337839
2-Butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 72188205
3-Amino-6-methylthieno[2,3-b]pyridine-2-carbonitrile
CID 702313
2-(Butane-1-sulfonyl)-4-phenyl-6-(thiophen-2-YL)thieno[2,3-B]pyridin-3-amine
CID 3337991
3-Amino-6-(thiophen-2-yl)thieno[2,3-b]pyridine-2-carbonitrile
CID 690882
4,6-Dimethyl-2-(phenylsulfonyl)thieno[2,3-b]pyridin-3-amine
CID 629125
4,6-Dimethyl-2-(octylsulfinyl)thieno[2,3-b]pyridin-3-amine
CID 1717706
2-(Octylsulfinyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-3-amine
CID 4001738
2-Methanesulfonyl-4-phenyl-6-thiophen-2-yl-thieno[2,3-b]pyridin-3-ylamine
CID 654955
6-(4-Methylphenyl)-2-(methylsulfonyl)-4-phenylthieno[2,3-b]pyridin-3-amine
CID 1316236
US9790233, ID SW208079
CID 3337838
2-Pentylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 72188203

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile?
The IUPAC name of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile (CID 118050707) is 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile.
What is the SMILES notation for 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile?
The canonical SMILES for 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile is N#CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile?
The InChIKey is NKABCRZZRGTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS3/c22-10-4-5-12-28(25)21-19(23)18-15(14-7-2-1-3-8-14)13-16(24-20(18)27-21)17-9-6-11-26-17/h1-3,6-9,11,13H,4-5,12,23H2.
What are the key properties of 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile?
4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile has a molecular weight of 423.59 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutanenitrile is sourced from PubChem (CID 118050707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).