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

C23H16N4O3S — CID 53296413

IUPAC4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(-c2ccc3c(N)c(C(=O)c4c([O-])on[n+]4-c4ccccc4)sc3n2)cc1
InChIInChI=1S/C23H16N4O3S/c1-13-7-9-14(10-8-13)17-12-11-16-18(24)21(31-22(16)25-17)20(28)19-23(29)30-26-27(19)15-5-3-2-4-6-15/h2-12H,1H3,(H2-,24,26,28,29)
InChIKeyXTYXAVVGSZAJKY-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.42
Rot. Bonds4

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

4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53296413) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53296413
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(-c2ccc3c(N)c(C(=O)c4c([O-])on[n+]4-c4ccccc4)sc3n2)cc1
InChIInChI=1S/C23H16N4O3S/c1-13-7-9-14(10-8-13)17-12-11-16-18(24)21(31-22(16)25-17)20(28)19-23(29)30-26-27(19)15-5-3-2-4-6-15/h2-12H,1H3,(H2-,24,26,28,29)
InChIKeyXTYXAVVGSZAJKY-UHFFFAOYSA-N
XLogP3.42
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.42
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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Related Compounds

4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296417
4-[3-amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137303868
4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296465
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53294962
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137259000
4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296833
(3-amino-6-phenylthieno[2,3-b]pyridin-2-yl)-(4-methylphenyl)methanone
CID 765624
4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137259009
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53296437
4-(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137303846
4-(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
CID 53296647
4-[3-amino-4-(3-fluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53297287

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53296413) is 4-[3-amino-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-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate is Cc1ccc(-c2ccc3c(N)c(C(=O)c4c([O-])on[n+]4-c4ccccc4)sc3n2)cc1.
What is the InChIKey of 4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is XTYXAVVGSZAJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c1-13-7-9-14(10-8-13)17-12-11-16-18(24)21(31-22(16)25-17)20(28)19-23(29)30-26-27(19)15-5-3-2-4-6-15/h2-12H,1H3,(H2-,24,26,28,29).
What are the key properties of 4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 428.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).