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

C22H13ClN4O3S — CID 53296417

IUPAC4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESNc1c(C(=O)c2c([O-])on[n+]2-c2ccccc2)sc2nc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C22H13ClN4O3S/c23-13-8-6-12(7-9-13)16-11-10-15-17(24)20(31-21(15)25-16)19(28)18-22(29)30-26-27(18)14-4-2-1-3-5-14/h1-11H,(H2-,24,26,28,29)
InChIKeyBLDUSGPMIBRTAU-UHFFFAOYSA-N
MW448.89 g/mol
LogP3.77
Rot. Bonds4

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

4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53296417) has the molecular formula C22H13ClN4O3S and a molecular weight of 448.89 g/mol. Its IUPAC name is 4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53296417
Molecular FormulaC22H13ClN4O3S
Molecular Weight448.89 g/mol
Exact Mass448.04
IUPAC Name4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESNc1c(C(=O)c2c([O-])on[n+]2-c2ccccc2)sc2nc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C22H13ClN4O3S/c23-13-8-6-12(7-9-13)16-11-10-15-17(24)20(31-21(15)25-16)19(28)18-22(29)30-26-27(18)14-4-2-1-3-5-14/h1-11H,(H2-,24,26,28,29)
InChIKeyBLDUSGPMIBRTAU-UHFFFAOYSA-N
XLogP3.77
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296413
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-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296833
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-(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
[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-thiophen-2-ylmethanone
CID 23943421
4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258955
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
CID 53296505
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-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258919
3-amino-N-(2-chlorophenyl)-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23913772

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53296417) is 4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate is Nc1c(C(=O)c2c([O-])on[n+]2-c2ccccc2)sc2nc(-c3ccc(Cl)cc3)ccc12.
What is the InChIKey of 4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is BLDUSGPMIBRTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN4O3S/c23-13-8-6-12(7-9-13)16-11-10-15-17(24)20(31-21(15)25-16)19(28)18-22(29)30-26-27(18)14-4-2-1-3-5-14/h1-11H,(H2-,24,26,28,29).
What are the key properties of 4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 448.89 g/mol, XLogP of 3.77, 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-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).