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

C22H16N7O3S+ — CID 53295911

IUPAC3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-N-naphthalen-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESC[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc2sc(C(=O)Nc3ccc4ccccc4c3)c(N)c12
InChIInChI=1S/C22H15N7O3S/c1-29-17(22(31)32-28-29)14-13(9-23)19(25)27-21-15(14)16(24)18(33-21)20(30)26-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H5-,24,25,26,27,28,30,31)/p+1
InChIKeyHCKZFXZOXGMKKZ-UHFFFAOYSA-O
MW458.48 g/mol
LogP2.51
Rot. Bonds3

About 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

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 (PubChem CID 53295911) has the molecular formula C22H16N7O3S+ and a molecular weight of 458.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-N-naphthalen-2-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID53295911
Molecular FormulaC22H16N7O3S+
Molecular Weight458.48 g/mol
Exact Mass458.10
IUPAC Name3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-N-naphthalen-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESC[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc2sc(C(=O)Nc3ccc4ccccc4c3)c(N)c12
InChIInChI=1S/C22H15N7O3S/c1-29-17(22(31)32-28-29)14-13(9-23)19(25)27-21-15(14)16(24)18(33-21)20(30)26-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H5-,24,25,26,27,28,30,31)/p+1
InChIKeyHCKZFXZOXGMKKZ-UHFFFAOYSA-O
XLogP2.51
TPSA167.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[[3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
CID 53295942
3,6-diamino-5-cyano-N-(2-methyl-5-nitrophenyl)-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 53295933
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 53295535
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 6618684
3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 135393895
3,6-diamino-4-(furan-2-yl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 23887456
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 53296228
N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 125117831
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-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1042928
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23743002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc2sc(C(=O)Nc3ccc4ccccc4c3)c(N)c12.
What is the InChIKey of 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?
The InChIKey is HCKZFXZOXGMKKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H15N7O3S/c1-29-17(22(31)32-28-29)14-13(9-23)19(25)27-21-15(14)16(24)18(33-21)20(30)26-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H5-,24,25,26,27,28,30,31)/p+1.
What are the key properties of 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?
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 has a molecular weight of 458.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53295911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).