4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate

C23H14N6O3S — CID 53296505

IUPAC4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESN#Cc1c(N)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccccc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C23H14N6O3S/c24-11-14-15(12-7-3-1-4-8-12)16-17(25)20(33-22(16)27-21(14)26)19(30)18-23(31)32-28-29(18)13-9-5-2-6-10-13/h1-10H,(H4-,25,26,27,28,30,31)
InChIKeyRXPSXUORBAYSDN-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.57
Rot. Bonds4

About 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate

4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53296505) has the molecular formula C23H14N6O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53296505
Molecular FormulaC23H14N6O3S
Molecular Weight454.47 g/mol
Exact Mass454.08
IUPAC Name4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESN#Cc1c(N)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccccc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C23H14N6O3S/c24-11-14-15(12-7-3-1-4-8-12)16-17(25)20(33-22(16)27-21(14)26)19(30)18-23(31)32-28-29(18)13-9-5-2-6-10-13/h1-10H,(H4-,25,26,27,28,30,31)
InChIKeyRXPSXUORBAYSDN-UHFFFAOYSA-N
XLogP2.57
TPSA158.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate (CID 53296505) is 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate is N#Cc1c(N)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccccc3)c(N)c2c1-c1ccccc1.
What is the InChIKey of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is RXPSXUORBAYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N6O3S/c24-11-14-15(12-7-3-1-4-8-12)16-17(25)20(33-22(16)27-21(14)26)19(30)18-23(31)32-28-29(18)13-9-5-2-6-10-13/h1-10H,(H4-,25,26,27,28,30,31).
What are the key properties of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate?
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 454.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).