4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide

C44H44N8O4S6 — CID 142485750

About 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide

4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 142485750) has the molecular formula C44H44N8O4S6 and a molecular weight of 941.29 g/mol. Its IUPAC name is 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
• PubChem CID: 142485750
• Molecular Formula: C44H44N8O4S6
• Molecular Weight: 941.29 g/mol
• Exact Mass: 940.18
• IUPAC Name: 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide
• SMILES: CCCCS(=O)c1sc2nc(-c3nc(CCCCS(=O)c4sc5nc(-c6nccs6)cc(-c6ccc(C(=O)NCCO)cc6)c5c4N)cs3)cc(-c3ccc(CN)cc3)c2c1N
• InChI: InChI=1S/C44H44N8O4S6/c1-2-3-19-61(55)43-36(46)35-31(26-9-7-25(23-45)8-10-26)22-33(52-42(35)60-43)40-50-29(24-58-40)6-4-5-20-62(56)44-37(47)34-30(21-32(51-41(34)59-44)39-49-16-18-57-39)27-11-13-28(14-12-27)38(54)48-15-17-53/h7-14,16,18,21-22,24,53H,2-6,15,17,19-20,23,45-47H2,1H3,(H,48,54)
• InChIKey: CWXBBTQPXMEGFB-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 213.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.29
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?

The IUPAC name of 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide (CID 142485750) is 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide.

What is the SMILES notation for 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?

The canonical SMILES for 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide is CCCCS(=O)c1sc2nc(-c3nc(CCCCS(=O)c4sc5nc(-c6nccs6)cc(-c6ccc(C(=O)NCCO)cc6)c5c4N)cs3)cc(-c3ccc(CN)cc3)c2c1N.

What is the InChIKey of 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?

The InChIKey is CWXBBTQPXMEGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N8O4S6/c1-2-3-19-61(55)43-36(46)35-31(26-9-7-25(23-45)8-10-26)22-33(52-42(35)60-43)40-50-29(24-58-40)6-4-5-20-62(56)44-37(47)34-30(21-32(51-41(34)59-44)39-49-16-18-57-39)27-11-13-28(14-12-27)38(54)48-15-17-53/h7-14,16,18,21-22,24,53H,2-6,15,17,19-20,23,45-47H2,1H3,(H,48,54).

What are the key properties of 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide?

4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 941.29 g/mol, XLogP of 8.87, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-2-[4-[2-[3-amino-4-[4-(aminomethyl)phenyl]-2-butylsulfinylthieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 142485750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).