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

C22H14N6O4S — CID 137303885

IUPAC4-[3,6-diamino-5-cyano-4-(furan-2-yl)thieno[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(-c4ccco4)c3c2N)cc1
InChIInChI=1S/C22H14N6O4S/c1-10-4-6-11(7-5-10)28-17(22(30)32-27-28)18(29)19-16(24)15-14(13-3-2-8-31-13)12(9-23)20(25)26-21(15)33-19/h2-8H,1H3,(H4-,24,25,26,27,29,30)
InChIKeyLHFQSBIJEGRSES-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.47
Rot. Bonds4

About 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

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 (PubChem CID 137303885) has the molecular formula C22H14N6O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3,6-diamino-5-cyano-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID137303885
Molecular FormulaC22H14N6O4S
Molecular Weight458.46 g/mol
Exact Mass458.08
IUPAC Name4-[3,6-diamino-5-cyano-4-(furan-2-yl)thieno[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(-c4ccco4)c3c2N)cc1
InChIInChI=1S/C22H14N6O4S/c1-10-4-6-11(7-5-10)28-17(22(30)32-27-28)18(29)19-16(24)15-14(13-3-2-8-31-13)12(9-23)20(25)26-21(15)33-19/h2-8H,1H3,(H4-,24,25,26,27,29,30)
InChIKeyLHFQSBIJEGRSES-UHFFFAOYSA-N
XLogP2.47
TPSA171.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.47
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-thiophen-3-ylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137303904
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-(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-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258932
3,6-diamino-4-(furan-2-yl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 23887456
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
3,6-diamino-5-cyano-4-(furan-2-yl)-N,N-diphenylthieno[2,3-b]pyridine-2-carboxamide
CID 23971415
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-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53294962
4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296413
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-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-[n+]2noc([O-])c2C(=O)c2sc3nc(N)c(C#N)c(-c4ccco4)c3c2N)cc1.
What is the InChIKey of 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?
The InChIKey is LHFQSBIJEGRSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O4S/c1-10-4-6-11(7-5-10)28-17(22(30)32-27-28)18(29)19-16(24)15-14(13-3-2-8-31-13)12(9-23)20(25)26-21(15)33-19/h2-8H,1H3,(H4-,24,25,26,27,29,30).
What are the key properties of 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?
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 has a molecular weight of 458.46 g/mol, XLogP of 2.47, 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-(furan-2-yl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137303885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).