[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol

C21H21N3OS3 — CID 142485937

About [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol

[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol (PubChem CID 142485937) has the molecular formula C21H21N3OS3 and a molecular weight of 427.62 g/mol. Its IUPAC name is [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol
• PubChem CID: 142485937
• Molecular Formula: C21H21N3OS3
• Molecular Weight: 427.62 g/mol
• Exact Mass: 427.08
• IUPAC Name: [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol
• SMILES: CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(CO)cc3)c2c1N
• InChI: InChI=1S/C21H21N3OS3/c1-2-3-9-27-21-18(22)17-15(14-6-4-13(12-25)5-7-14)11-16(24-20(17)28-21)19-23-8-10-26-19/h4-8,10-11,25H,2-3,9,12,22H2,1H3
• InChIKey: RPCPNONEVCZDRL-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 72.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol (CID 142485937) is [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol is CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(CO)cc3)c2c1N.

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

The InChIKey is RPCPNONEVCZDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS3/c1-2-3-9-27-21-18(22)17-15(14-6-4-13(12-25)5-7-14)11-16(24-20(17)28-21)19-23-8-10-26-19/h4-8,10-11,25H,2-3,9,12,22H2,1H3.

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

[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol has a molecular weight of 427.62 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol is sourced from PubChem (CID 142485937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).