3-[3-amino-2-[4-[4-[3-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[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

C48H47N7O5S6 — CID 134194544

IUPAC3-[3-amino-2-[4-[4-[3-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[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(-c3cccs3)cc(-c3cccc(C(=O)N4CCN(C)C(CCCCS(=O)c5sc6nc(-c7nccs7)cc(-c7cccc(C(=O)O)c7)c6c5N)C4)c3)c2c1N
InChIInChI=1S/C48H47N7O5S6/c1-3-4-21-65(59)47-40(49)38-33(25-35(52-43(38)63-47)37-15-9-19-61-37)28-10-7-12-30(23-28)45(56)55-18-17-54(2)32(27-55)14-5-6-22-66(60)48-41(50)39-34(29-11-8-13-31(24-29)46(57)58)26-36(53-44(39)64-48)42-51-16-20-62-42/h7-13,15-16,19-20,23-26,32H,3-6,14,17-18,21-22,27,49-50H2,1-2H3,(H,57,58)
InChIKeyIFIPKKILMFLDPR-UHFFFAOYSA-N
MW994.35 g/mol
LogP10.60
Rot. Bonds16

About 3-[3-amino-2-[4-[4-[3-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[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-thiophen-2-ylthieno[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 134194544) has the molecular formula C48H47N7O5S6 and a molecular weight of 994.35 g/mol. Its IUPAC name is 3-[3-amino-2-[4-[4-[3-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[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-thiophen-2-ylthieno[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 CID134194544
Molecular FormulaC48H47N7O5S6
Molecular Weight994.35 g/mol
Exact Mass993.20
IUPAC Name3-[3-amino-2-[4-[4-[3-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[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(-c3cccs3)cc(-c3cccc(C(=O)N4CCN(C)C(CCCCS(=O)c5sc6nc(-c7nccs7)cc(-c7cccc(C(=O)O)c7)c6c5N)C4)c3)c2c1N
InChIInChI=1S/C48H47N7O5S6/c1-3-4-21-65(59)47-40(49)38-33(25-35(52-43(38)63-47)37-15-9-19-61-37)28-10-7-12-30(23-28)45(56)55-18-17-54(2)32(27-55)14-5-6-22-66(60)48-41(50)39-34(29-11-8-13-31(24-29)46(57)58)26-36(53-44(39)64-48)42-51-16-20-62-42/h7-13,15-16,19-20,23-26,32H,3-6,14,17-18,21-22,27,49-50H2,1-2H3,(H,57,58)
InChIKeyIFIPKKILMFLDPR-UHFFFAOYSA-N
XLogP10.60
TPSA185.70 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.35
LogP ≤ 510.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-thiophen-2-ylthieno[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-thiophen-2-ylthieno[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-thiophen-2-ylthieno[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 134194544) is 3-[3-amino-2-[4-[4-[3-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[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-thiophen-2-ylthieno[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-thiophen-2-ylthieno[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(-c3cccs3)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-thiophen-2-ylthieno[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 IFIPKKILMFLDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N7O5S6/c1-3-4-21-65(59)47-40(49)38-33(25-35(52-43(38)63-47)37-15-9-19-61-37)28-10-7-12-30(23-28)45(56)55-18-17-54(2)32(27-55)14-5-6-22-66(60)48-41(50)39-34(29-11-8-13-31(24-29)46(57)58)26-36(53-44(39)64-48)42-51-16-20-62-42/h7-13,15-16,19-20,23-26,32H,3-6,14,17-18,21-22,27,49-50H2,1-2H3,(H,57,58).
What are the key properties of 3-[3-amino-2-[4-[4-[3-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[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-thiophen-2-ylthieno[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 994.35 g/mol, XLogP of 10.60, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-[4-[4-[3-(3-amino-2-butylsulfinyl-6-thiophen-2-ylthieno[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 134194544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).