[4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate

C62H65N14O7S9+ — CID 123296604

About [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate

[4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate (PubChem CID 123296604) has the molecular formula C62H65N14O7S9+ and a molecular weight of 1406.90 g/mol. Its IUPAC name is [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate
• PubChem CID: 123296604
• Molecular Formula: C62H65N14O7S9+
• Molecular Weight: 1406.90 g/mol
• Exact Mass: 1405.26
• IUPAC Name: [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate
• SMILES: CCCCS(=O)c1sc2nc(-c3scc[n+]3-c3csc(-c4cc(-c5cnc(C)n5C)c5c(N)c(S(=O)CCCOCCn6c(-c7cc(-c8nccs8)nc8sc(S(=O)CCOC)c(N)c78)cnc6C)sc5n4)n3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N
• InChI: InChI=1S/C62H65N14O7S9/c1-8-9-23-90(78)60-51(63)48-38(37-13-11-36(12-14-37)32-83-47(77)31-73(4)5)26-43(71-56(48)87-60)59-76(17-22-85-59)46-33-86-55(72-46)42-27-39(44-29-67-34(2)74(44)6)49-52(64)61(88-57(49)70-42)91(79)24-10-18-82-19-16-75-35(3)68-30-45(75)40-28-41(54-66-15-21-84-54)69-58-50(40)53(65)62(89-58)92(80)25-20-81-7/h11-15,17,21-22,26-30,33H,8-10,16,18-20,23-25,31-32,63-65H2,1-7H3/q+1
• InChIKey: LGVZQPLXTMLISZ-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 281.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.90
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate?

The IUPAC name of [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate (CID 123296604) is [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate.

What is the SMILES notation for [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate?

The canonical SMILES for [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate is CCCCS(=O)c1sc2nc(-c3scc[n+]3-c3csc(-c4cc(-c5cnc(C)n5C)c5c(N)c(S(=O)CCCOCCn6c(-c7cc(-c8nccs8)nc8sc(S(=O)CCOC)c(N)c78)cnc6C)sc5n4)n3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N.

What is the InChIKey of [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate?

The InChIKey is LGVZQPLXTMLISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65N14O7S9/c1-8-9-23-90(78)60-51(63)48-38(37-13-11-36(12-14-37)32-83-47(77)31-73(4)5)26-43(71-56(48)87-60)59-76(17-22-85-59)46-33-86-55(72-46)42-27-39(44-29-67-34(2)74(44)6)49-52(64)61(88-57(49)70-42)91(79)24-10-18-82-19-16-75-35(3)68-30-45(75)40-28-41(54-66-15-21-84-54)69-58-50(40)53(65)62(89-58)92(80)25-20-81-7/h11-15,17,21-22,26-30,33H,8-10,16,18-20,23-25,31-32,63-65H2,1-7H3/q+1.

What are the key properties of [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate?

[4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate has a molecular weight of 1406.90 g/mol, XLogP of 11.54, 27 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-amino-6-[3-[2-[3-amino-2-[3-[2-[5-[3-amino-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-2-methylimidazol-1-yl]ethoxy]propylsulfinyl]-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]-1,3-thiazol-3-ium-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]phenyl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 123296604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).