2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine

C21H20N2O2S3 — CID 118051078

IUPAC2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N2O2S3/c1-25-10-6-12-28(24)21-19(22)18-15(14-7-3-2-4-8-14)13-16(23-20(18)27-21)17-9-5-11-26-17/h2-5,7-9,11,13H,6,10,12,22H2,1H3
InChIKeyPBTGGQJQYAZQLT-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.42
Rot. Bonds7

About 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine

2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (PubChem CID 118051078) has the molecular formula C21H20N2O2S3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
PubChem CID118051078
Molecular FormulaC21H20N2O2S3
Molecular Weight428.60 g/mol
Exact Mass428.07
IUPAC Name2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N2O2S3/c1-25-10-6-12-28(24)21-19(22)18-15(14-7-3-2-4-8-14)13-16(23-20(18)27-21)17-9-5-11-26-17/h2-5,7-9,11,13H,6,10,12,22H2,1H3
InChIKeyPBTGGQJQYAZQLT-UHFFFAOYSA-N
XLogP5.42
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (CID 118051078) is 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is COCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The InChIKey is PBTGGQJQYAZQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S3/c1-25-10-6-12-28(24)21-19(22)18-15(14-7-3-2-4-8-14)13-16(23-20(18)27-21)17-9-5-11-26-17/h2-5,7-9,11,13H,6,10,12,22H2,1H3.
What are the key properties of 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine has a molecular weight of 428.60 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfinyl)-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 118051078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).