2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C22H23N3OS3 — CID 139454831

IUPAC2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C)c3)c2c1NC
InChIInChI=1S/C22H23N3OS3/c1-4-5-11-29(26)22-19(23-3)18-16(15-8-6-7-14(2)12-15)13-17(25-21(18)28-22)20-24-9-10-27-20/h6-10,12-13,23H,4-5,11H2,1-3H3
InChIKeyLLQADZVCNMHZAQ-UHFFFAOYSA-N
MW441.65 g/mol
LogP6.34
Rot. Bonds7

About 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 139454831) has the molecular formula C22H23N3OS3 and a molecular weight of 441.65 g/mol. Its IUPAC name is 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID139454831
Molecular FormulaC22H23N3OS3
Molecular Weight441.65 g/mol
Exact Mass441.10
IUPAC Name2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C)c3)c2c1NC
InChIInChI=1S/C22H23N3OS3/c1-4-5-11-29(26)22-19(23-3)18-16(15-8-6-7-14(2)12-15)13-17(25-21(18)28-22)20-24-9-10-27-20/h6-10,12-13,23H,4-5,11H2,1-3H3
InChIKeyLLQADZVCNMHZAQ-UHFFFAOYSA-N
XLogP6.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.65
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine 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-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 139454831) is 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C)c3)c2c1NC.
What is the InChIKey of 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is LLQADZVCNMHZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS3/c1-4-5-11-29(26)22-19(23-3)18-16(15-8-6-7-14(2)12-15)13-17(25-21(18)28-22)20-24-9-10-27-20/h6-10,12-13,23H,4-5,11H2,1-3H3.
What are the key properties of 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 441.65 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-N-methyl-4-(3-methylphenyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 139454831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).