4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C22H14N6O3S2 — CID 137303904

IUPAC4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(N)c(C#N)c(-c4ccsc4)c3c2N)cc1
InChIInChI=1S/C22H14N6O3S2/c1-10-2-4-12(5-3-10)28-17(22(30)31-27-28)18(29)19-16(24)15-14(11-6-7-32-9-11)13(8-23)20(25)26-21(15)33-19/h2-7,9H,1H3,(H4-,24,25,26,27,29,30)
InChIKeyZJRUCJXRLMWESZ-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.94
Rot. Bonds4

About 4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 137303904) has the molecular formula C22H14N6O3S2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID137303904
Molecular FormulaC22H14N6O3S2
Molecular Weight474.53 g/mol
Exact Mass474.06
IUPAC Name4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(N)c(C#N)c(-c4ccsc4)c3c2N)cc1
InChIInChI=1S/C22H14N6O3S2/c1-10-2-4-12(5-3-10)28-17(22(30)31-27-28)18(29)19-16(24)15-14(11-6-7-32-9-11)13(8-23)20(25)26-21(15)33-19/h2-7,9H,1H3,(H4-,24,25,26,27,29,30)
InChIKeyZJRUCJXRLMWESZ-UHFFFAOYSA-N
XLogP2.94
TPSA158.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[3,6-diamino-5-cyano-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137303885
4-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258980
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
CID 53296505
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-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23887463
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
3,6-diamino-2-(pyridine-2-carbonyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23802489
3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 23802495
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
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
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-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296413

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 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) is 4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is Cc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(N)c(C#N)c(-c4ccsc4)c3c2N)cc1.
What is the InChIKey of 4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is ZJRUCJXRLMWESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O3S2/c1-10-2-4-12(5-3-10)28-17(22(30)31-27-28)18(29)19-16(24)15-14(11-6-7-32-9-11)13(8-23)20(25)26-21(15)33-19/h2-7,9H,1H3,(H4-,24,25,26,27,29,30).
What are the key properties of 4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 474.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-diamino-5-cyano-4-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137303904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).