3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile

C21H13N6O3S2+ — CID 53296588

IUPAC3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3c(=O)o[nH][n+]3-c3ccccc3)c(N)c2c1-c1ccsc1
InChIInChI=1S/C21H12N6O3S2/c22-8-12-13(10-6-7-31-9-10)14-15(23)18(32-20(14)25-19(12)24)17(28)16-21(29)30-26-27(16)11-4-2-1-3-5-11/h1-7,9H,(H4-,23,24,25,26,28,29)/p+1
InChIKeyCDCNVSBKUUYUIV-UHFFFAOYSA-O
MW461.51 g/mol
LogP2.85
Rot. Bonds4

About 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 53296588) has the molecular formula C21H13N6O3S2+ and a molecular weight of 461.51 g/mol. Its IUPAC name is 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID53296588
Molecular FormulaC21H13N6O3S2+
Molecular Weight461.51 g/mol
Exact Mass461.05
IUPAC Name3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3c(=O)o[nH][n+]3-c3ccccc3)c(N)c2c1-c1ccsc1
InChIInChI=1S/C21H12N6O3S2/c22-8-12-13(10-6-7-31-9-10)14-15(23)18(32-20(14)25-19(12)24)17(28)16-21(29)30-26-27(16)11-4-2-1-3-5-11/h1-7,9H,(H4-,23,24,25,26,28,29)/p+1
InChIKeyCDCNVSBKUUYUIV-UHFFFAOYSA-O
XLogP2.85
TPSA155.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 53296454
3,6-diamino-2-(pyridine-2-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23802489
3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23887463
4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137303904
3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23802495
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
CID 53296505
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 1070240
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258932
3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 23744146
3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-N-naphthalen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 53295911
3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 135393895

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile (CID 53296588) is 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)c3c(=O)o[nH][n+]3-c3ccccc3)c(N)c2c1-c1ccsc1.
What is the InChIKey of 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is CDCNVSBKUUYUIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H12N6O3S2/c22-8-12-13(10-6-7-31-9-10)14-15(23)18(32-20(14)25-19(12)24)17(28)16-21(29)30-26-27(16)11-4-2-1-3-5-11/h1-7,9H,(H4-,23,24,25,26,28,29)/p+1.
What are the key properties of 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 461.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 53296588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).