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

C45H48N6O2S6 — CID 145170899

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

1-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol;2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol (PubChem CID 145170899) has the molecular formula C45H48N6O2S6 and a molecular weight of 897.32 g/mol. Its IUPAC name is 1-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol;2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol;2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol
• PubChem CID: 145170899
• Molecular Formula: C45H48N6O2S6
• Molecular Weight: 897.32 g/mol
• Exact Mass: 896.22
• IUPAC Name: 1-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol;2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol
• SMILES: CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(C(C)(C)O)cc3)c2c1N.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(C(C)O)cc3)c2c1N
• InChI: InChI=1S/C23H25N3OS3.C22H23N3OS3/c1-4-5-11-29-22-19(24)18-16(14-6-8-15(9-7-14)23(2,3)27)13-17(26-21(18)30-22)20-25-10-12-28-20;1-3-4-10-28-22-19(23)18-16(15-7-5-14(6-8-15)13(2)26)12-17(25-21(18)29-22)20-24-9-11-27-20/h6-10,12-13,27H,4-5,11,24H2,1-3H3;5-9,11-13,26H,3-4,10,23H2,1-2H3
• InChIKey: ZOMIRHCQNJGUOC-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 144.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.32
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol;2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol (CID 145170899) is 1-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol;2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol.

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

The canonical SMILES for 1-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol;2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol is CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(C(C)(C)O)cc3)c2c1N.CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(C(C)O)cc3)c2c1N.

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

The InChIKey is ZOMIRHCQNJGUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS3.C22H23N3OS3/c1-4-5-11-29-22-19(24)18-16(14-6-8-15(9-7-14)23(2,3)27)13-17(26-21(18)30-22)20-25-10-12-28-20;1-3-4-10-28-22-19(23)18-16(15-7-5-14(6-8-15)13(2)26)12-17(25-21(18)29-22)20-24-9-11-27-20/h6-10,12-13,27H,4-5,11,24H2,1-3H3;5-9,11-13,26H,3-4,10,23H2,1-2H3.

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

1-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol;2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol has a molecular weight of 897.32 g/mol, XLogP of 13.40, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]ethanol;2-[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]propan-2-ol is sourced from PubChem (CID 145170899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).