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

C21H20N2O2S3 — CID 3337991

IUPAC2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N2O2S3/c1-2-3-12-28(24,25)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)27-21)17-10-7-11-26-17/h4-11,13H,2-3,12,22H2,1H3
InChIKeyKJRNVQHBVKSHPJ-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.85
Rot. Bonds6

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

2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (PubChem CID 3337991) has the molecular formula C21H20N2O2S3 and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
PubChem CID3337991
Molecular FormulaC21H20N2O2S3
Molecular Weight428.60 g/mol
Exact Mass428.07
IUPAC Name2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N2O2S3/c1-2-3-12-28(24,25)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)27-21)17-10-7-11-26-17/h4-11,13H,2-3,12,22H2,1H3
InChIKeyKJRNVQHBVKSHPJ-UHFFFAOYSA-N
XLogP5.85
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (CID 3337991) is 2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is CCCCS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The InChIKey is KJRNVQHBVKSHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S3/c1-2-3-12-28(24,25)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)27-21)17-10-7-11-26-17/h4-11,13H,2-3,12,22H2,1H3.
What are the key properties of 2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine has a molecular weight of 428.60 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 3337991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).