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

C21H20N2OS3 — CID 3337839

IUPAC2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N2OS3/c1-2-3-12-27(24)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-11-25-17/h4-11,13H,2-3,12,22H2,1H3
InChIKeyLCYAYKSMOVLVRL-UHFFFAOYSA-N
MW412.61 g/mol
LogP6.18
Rot. Bonds6

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

2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (PubChem CID 3337839) has the molecular formula C21H20N2OS3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
PubChem CID3337839
Molecular FormulaC21H20N2OS3
Molecular Weight412.61 g/mol
Exact Mass412.07
IUPAC Name2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N2OS3/c1-2-3-12-27(24)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-11-25-17/h4-11,13H,2-3,12,22H2,1H3
InChIKeyLCYAYKSMOVLVRL-UHFFFAOYSA-N
XLogP6.18
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine (CID 3337839) is 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
The InChIKey is LCYAYKSMOVLVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS3/c1-2-3-12-27(24)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-11-25-17/h4-11,13H,2-3,12,22H2,1H3.
What are the key properties of 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine has a molecular weight of 412.61 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 3337839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).