4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate

C24H18N4O3S — CID 53296465

IUPAC4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(-c2nc3sc(C(=O)c4c([O-])on[n+]4-c4ccccc4)c(N)c3cc2C)cc1
InChIInChI=1S/C24H18N4O3S/c1-13-8-10-15(11-9-13)19-14(2)12-17-18(25)22(32-23(17)26-19)21(29)20-24(30)31-27-28(20)16-6-4-3-5-7-16/h3-12H,1-2H3,(H2-,25,27,29,30)
InChIKeyNVCABIISURUTAS-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.73
Rot. Bonds4

About 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate

4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53296465) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53296465
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(-c2nc3sc(C(=O)c4c([O-])on[n+]4-c4ccccc4)c(N)c3cc2C)cc1
InChIInChI=1S/C24H18N4O3S/c1-13-8-10-15(11-9-13)19-14(2)12-17-18(25)22(32-23(17)26-19)21(29)20-24(30)31-27-28(20)16-6-4-3-5-7-16/h3-12H,1-2H3,(H2-,25,27,29,30)
InChIKeyNVCABIISURUTAS-UHFFFAOYSA-N
XLogP3.73
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53296465) is 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate is Cc1ccc(-c2nc3sc(C(=O)c4c([O-])on[n+]4-c4ccccc4)c(N)c3cc2C)cc1.
What is the InChIKey of 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is NVCABIISURUTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-13-8-10-15(11-9-13)19-14(2)12-17-18(25)22(32-23(17)26-19)21(29)20-24(30)31-27-28(20)16-6-4-3-5-7-16/h3-12H,1-2H3,(H2-,25,27,29,30).
What are the key properties of 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 442.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).