2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine

C25H28N2OS3 — CID 3337992

IUPAC2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCCCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C25H28N2OS3/c1-2-3-4-5-6-10-16-31(28)25-23(26)22-19(18-12-8-7-9-13-18)17-20(27-24(22)30-25)21-14-11-15-29-21/h7-9,11-15,17H,2-6,10,16,26H2,1H3
InChIKeyHQZZZNJJVFUBSZ-UHFFFAOYSA-N
MW468.71 g/mol
LogP7.74
Rot. Bonds10

About 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine

2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (PubChem CID 3337992) has the molecular formula C25H28N2OS3 and a molecular weight of 468.71 g/mol. Its IUPAC name is 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
PubChem CID3337992
Molecular FormulaC25H28N2OS3
Molecular Weight468.71 g/mol
Exact Mass468.14
IUPAC Name2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCCCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C25H28N2OS3/c1-2-3-4-5-6-10-16-31(28)25-23(26)22-19(18-12-8-7-9-13-18)17-20(27-24(22)30-25)21-14-11-15-29-21/h7-9,11-15,17H,2-6,10,16,26H2,1H3
InChIKeyHQZZZNJJVFUBSZ-UHFFFAOYSA-N
XLogP7.74
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutan-1-ol
CID 118050770
2-benzylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;2-hexylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;2-[methyl(methylidene)-λ4-sulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;2-pentylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 157257517
4-[(S)-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinyl]butyl acetate
CID 134194395
4-(3-amino-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)sulfinylbutyl acetate
CID 118050655
2-[(R)-octylsulfinyl]-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine
CID 92905376
6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 142485859
2-butylsulfinyl-6-[2-(methylamino)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 142485864
[4-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-yl)phenyl]methyl 2-(dimethylamino)acetate
CID 129266602
2-[4-[5-[3-amino-2-(3-methoxypropylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]thiophen-3-yl]butylsulfanyl]-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
CID 134576829
5-bromoocta-1,2,3,4,6,7-hexaene;4-(4-bromophenyl)-2-butylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine;ethene;penta-1,2,3,4-tetraene
CID 158628602
2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine
CID 135387346
4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzaldehyde
CID 118059105

Frequently Asked Questions

What is the IUPAC name of 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (CID 3337992) is 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is CCCCCCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The InChIKey is HQZZZNJJVFUBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OS3/c1-2-3-4-5-6-10-16-31(28)25-23(26)22-19(18-12-8-7-9-13-18)17-20(27-24(22)30-25)21-14-11-15-29-21/h7-9,11-15,17H,2-6,10,16,26H2,1H3.
What are the key properties of 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine has a molecular weight of 468.71 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 3337992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).