2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C41H43ClN8O2S6 — CID 145170912

About 2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 145170912) has the molecular formula C41H43ClN8O2S6 and a molecular weight of 907.70 g/mol. Its IUPAC name is 2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• PubChem CID: 145170912
• Molecular Formula: C41H43ClN8O2S6
• Molecular Weight: 907.70 g/mol
• Exact Mass: 906.15
• IUPAC Name: 2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
• SMILES: CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(COCCO)cc3)c2c1N.CCCCSc1sc2nc(-c3nccs3)cc(-c3cnc(Cl)n3C)c2c1N
• InChI: InChI=1S/C23H25N3O2S3.C18H18ClN5S3/c1-2-3-11-30-23-20(24)19-17(16-6-4-15(5-7-16)14-28-10-9-27)13-18(26-22(19)31-23)21-25-8-12-29-21;1-3-4-6-26-17-14(20)13-10(12-9-22-18(19)24(12)2)8-11(23-16(13)27-17)15-21-5-7-25-15/h4-8,12-13,27H,2-3,9-11,14,24H2,1H3;5,7-9H,3-4,6,20H2,1-2H3
• InChIKey: VOWRTAVFZJWEEY-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 150.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.70
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 145170912) is 2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

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

The canonical SMILES for 2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCSc1sc2nc(-c3nccs3)cc(-c3ccc(COCCO)cc3)c2c1N.CCCCSc1sc2nc(-c3nccs3)cc(-c3cnc(Cl)n3C)c2c1N.

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

The InChIKey is VOWRTAVFZJWEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S3.C18H18ClN5S3/c1-2-3-11-30-23-20(24)19-17(16-6-4-15(5-7-16)14-28-10-9-27)13-18(26-22(19)31-23)21-25-8-12-29-21;1-3-4-6-26-17-14(20)13-10(12-9-22-18(19)24(12)2)8-11(23-16(13)27-17)15-21-5-7-25-15/h4-8,12-13,27H,2-3,9-11,14,24H2,1H3;5,7-9H,3-4,6,20H2,1-2H3.

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

2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 907.70 g/mol, XLogP of 12.02, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol;2-butylsulfanyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 145170912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).