2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine

C21H19NOS3 — CID 135387346

IUPAC2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine
SMILESCCCCS(=O)c1cc2c(-c3ccccc3)cc(-c3cccs3)nc2s1
InChIInChI=1S/C21H19NOS3/c1-2-3-12-26(23)20-14-17-16(15-8-5-4-6-9-15)13-18(22-21(17)25-20)19-10-7-11-24-19/h4-11,13-14H,2-3,12H2,1H3
InChIKeyBTMWGLQOBMVXLA-UHFFFAOYSA-N
MW397.59 g/mol
LogP6.60
Rot. Bonds6

About 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine

2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine (PubChem CID 135387346) has the molecular formula C21H19NOS3 and a molecular weight of 397.59 g/mol. Its IUPAC name is 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine.

Molecular Properties

Compound Name2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine
PubChem CID135387346
Molecular FormulaC21H19NOS3
Molecular Weight397.59 g/mol
Exact Mass397.06
IUPAC Name2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine
SMILESCCCCS(=O)c1cc2c(-c3ccccc3)cc(-c3cccs3)nc2s1
InChIInChI=1S/C21H19NOS3/c1-2-3-12-26(23)20-14-17-16(15-8-5-4-6-9-15)13-18(22-21(17)25-20)19-10-7-11-24-19/h4-11,13-14H,2-3,12H2,1H3
InChIKeyBTMWGLQOBMVXLA-UHFFFAOYSA-N
XLogP6.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine?
The IUPAC name of 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine (CID 135387346) is 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine.
What is the SMILES notation for 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine?
The canonical SMILES for 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine is CCCCS(=O)c1cc2c(-c3ccccc3)cc(-c3cccs3)nc2s1.
What is the InChIKey of 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine?
The InChIKey is BTMWGLQOBMVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NOS3/c1-2-3-12-26(23)20-14-17-16(15-8-5-4-6-9-15)13-18(22-21(17)25-20)19-10-7-11-24-19/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine?
2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine has a molecular weight of 397.59 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridine is sourced from PubChem (CID 135387346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).