2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C18H19N5S3 — CID 170737991

About 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 170737991) has the molecular formula C18H19N5S3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 170737991
• Molecular Formula: C18H19N5S3
• Molecular Weight: 401.59 g/mol
• Exact Mass: 401.08
• IUPAC Name: 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: CCCCSc1sc2nc(-c3nccs3)cc(-c3cn(C)cn3)c2c1N
• InChI: InChI=1S/C18H19N5S3/c1-3-4-6-25-18-15(19)14-11(13-9-23(2)10-21-13)8-12(22-17(14)26-18)16-20-5-7-24-16/h5,7-10H,3-4,6,19H2,1-2H3
• InChIKey: QOHWXEPIIYCMJG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The IUPAC name of 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 170737991) is 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

What is the SMILES notation for 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The canonical SMILES for 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCSc1sc2nc(-c3nccs3)cc(-c3cn(C)cn3)c2c1N.

What is the InChIKey of 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

The InChIKey is QOHWXEPIIYCMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S3/c1-3-4-6-25-18-15(19)14-11(13-9-23(2)10-21-13)8-12(22-17(14)26-18)16-20-5-7-24-16/h5,7-10H,3-4,6,19H2,1-2H3.

What are the key properties of 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?

2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 401.59 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 170737991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).