[4-[3-amino-6-[3-[2-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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

C61H67N14O7S9+ — CID 123405275

About [4-[3-amino-6-[3-[2-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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 123405275) has the molecular formula C61H67N14O7S9+ and a molecular weight of 1396.90 g/mol. Its IUPAC name is [4-[3-amino-6-[3-[2-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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: 123405275
• Molecular Formula: C61H67N14O7S9+
• Molecular Weight: 1396.90 g/mol
• Exact Mass: 1395.28
• IUPAC Name: [4-[3-amino-6-[3-[2-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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(C4CC5c6cnc(C)n6NC6=C(S(=O)CCCOCCn7c(-c8cc(-c9nccs9)nc9sc(S(=O)CCOC)c(N)c89)cnc7C)SC(N4)C65)n3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N
• InChI: InChI=1S/C61H67N14O7S9/c1-7-8-22-89(77)59-50(62)47-37(36-12-10-35(11-13-36)31-82-46(76)30-72(4)5)25-42(69-55(47)86-59)58-74(16-21-84-58)45-32-85-54(70-45)41-27-39-44-29-66-34(3)75(44)71-52-49(39)57(68-41)88-61(52)90(78)23-9-17-81-18-15-73-33(2)65-28-43(73)38-26-40(53-64-14-20-83-53)67-56-48(38)51(63)60(87-56)91(79)24-19-80-6/h10-14,16,20-21,25-26,28-29,32,39,41,49,57,68,71H,7-9,15,17-19,22-24,27,30-31,62-63H2,1-6H3/q+1
• InChIKey: KSZUKLNOLSNGRR-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 266.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.90
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	4
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-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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 123405275) is [4-[3-amino-6-[3-[2-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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(C4CC5c6cnc(C)n6NC6=C(S(=O)CCCOCCn7c(-c8cc(-c9nccs9)nc9sc(S(=O)CCOC)c(N)c89)cnc7C)SC(N4)C65)n3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N.

What is the InChIKey of [4-[3-amino-6-[3-[2-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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 KSZUKLNOLSNGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67N14O7S9/c1-7-8-22-89(77)59-50(62)47-37(36-12-10-35(11-13-36)31-82-46(76)30-72(4)5)25-42(69-55(47)86-59)58-74(16-21-84-58)45-32-85-54(70-45)41-27-39-44-29-66-34(3)75(44)71-52-49(39)57(68-41)88-61(52)90(78)23-9-17-81-18-15-73-33(2)65-28-43(73)38-26-40(53-64-14-20-83-53)67-56-48(38)51(63)60(87-56)91(79)24-19-80-6/h10-14,16,20-21,25-26,28-29,32,39,41,49,57,68,71H,7-9,15,17-19,22-24,27,30-31,62-63H2,1-6H3/q+1.

What are the key properties of [4-[3-amino-6-[3-[2-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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 1396.90 g/mol, XLogP of 10.36, 26 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-amino-6-[3-[2-[9-[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]-5-methyl-10-thia-4,6,7,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-2,4,8-trien-13-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 123405275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).