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

C23H27N3OS3 — CID 142485936

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

[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;ethane (PubChem CID 142485936) has the molecular formula C23H27N3OS3 and a molecular weight of 457.69 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;ethane.

Molecular Properties

• Compound Name: [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;ethane
• PubChem CID: 142485936
• Molecular Formula: C23H27N3OS3
• Molecular Weight: 457.69 g/mol
• Exact Mass: 457.13
• IUPAC Name: [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;ethane
• SMILES: CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(CO)cc3)c2c1N
• InChI: InChI=1S/C21H21N3OS3.C2H6/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;1-2/h4-8,10-11,25H,2-3,9,12,22H2,1H3;1-2H3
• InChIKey: AWKFHMAUQLAIPK-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 72.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.69
LogP ≤ 5	7.08
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;ethane?

The IUPAC name of [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;ethane (CID 142485936) is [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;ethane.

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;ethane?

The canonical SMILES for [4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;ethane is CC.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;ethane?

The InChIKey is AWKFHMAUQLAIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS3.C2H6/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;1-2/h4-8,10-11,25H,2-3,9,12,22H2,1H3;1-2H3.

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;ethane?

[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methanol;ethane has a molecular weight of 457.69 g/mol, XLogP of 7.08, 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;ethane is sourced from PubChem (CID 142485936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).