3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid

C47H46N8O5S6 — CID 123690396

IUPAC3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N4CCN(C)C(CCCCS(=O)c5sc6nc(-c7nccs7)cc(-c7cccc(C(=O)O)c7)c6c5N)C4)c3)c2c1N
InChIInChI=1S/C47H46N8O5S6/c1-3-4-20-65(59)46-38(48)36-32(24-34(52-42(36)63-46)40-50-14-18-61-40)27-9-7-11-29(22-27)44(56)55-17-16-54(2)31(26-55)13-5-6-21-66(60)47-39(49)37-33(28-10-8-12-30(23-28)45(57)58)25-35(53-43(37)64-47)41-51-15-19-62-41/h7-12,14-15,18-19,22-25,31H,3-6,13,16-17,20-21,26,48-49H2,1-2H3,(H,57,58)
InChIKeyGUUAEJWOGQDQAI-UHFFFAOYSA-N
MW995.34 g/mol
LogP9.99
Rot. Bonds16

About 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid

3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid (PubChem CID 123690396) has the molecular formula C47H46N8O5S6 and a molecular weight of 995.34 g/mol. Its IUPAC name is 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
PubChem CID123690396
Molecular FormulaC47H46N8O5S6
Molecular Weight995.34 g/mol
Exact Mass994.19
IUPAC Name3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N4CCN(C)C(CCCCS(=O)c5sc6nc(-c7nccs7)cc(-c7cccc(C(=O)O)c7)c6c5N)C4)c3)c2c1N
InChIInChI=1S/C47H46N8O5S6/c1-3-4-20-65(59)46-38(48)36-32(24-34(52-42(36)63-46)40-50-14-18-61-40)27-9-7-11-29(22-27)44(56)55-17-16-54(2)31(26-55)13-5-6-21-66(60)47-39(49)37-33(28-10-8-12-30(23-28)45(57)58)25-35(53-43(37)64-47)41-51-15-19-62-41/h7-12,14-15,18-19,22-25,31H,3-6,13,16-17,20-21,26,48-49H2,1-2H3,(H,57,58)
InChIKeyGUUAEJWOGQDQAI-UHFFFAOYSA-N
XLogP9.99
TPSA198.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.34
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?
The IUPAC name of 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid (CID 123690396) is 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid.
What is the SMILES notation for 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?
The canonical SMILES for 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N4CCN(C)C(CCCCS(=O)c5sc6nc(-c7nccs7)cc(-c7cccc(C(=O)O)c7)c6c5N)C4)c3)c2c1N.
What is the InChIKey of 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?
The InChIKey is GUUAEJWOGQDQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N8O5S6/c1-3-4-20-65(59)46-38(48)36-32(24-34(52-42(36)63-46)40-50-14-18-61-40)27-9-7-11-29(22-27)44(56)55-17-16-54(2)31(26-55)13-5-6-21-66(60)47-39(49)37-33(28-10-8-12-30(23-28)45(57)58)25-35(53-43(37)64-47)41-51-15-19-62-41/h7-12,14-15,18-19,22-25,31H,3-6,13,16-17,20-21,26,48-49H2,1-2H3,(H,57,58).
What are the key properties of 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid?
3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid has a molecular weight of 995.34 g/mol, XLogP of 9.99, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-[4-[4-[3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoyl]-1-methylpiperazin-2-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 123690396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).