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

C19H15N8O5S+ — CID 53295933

IUPAC3,6-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
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2nc(N)c(C#N)c(-c3c(=O)o[nH][n+]3C)c2c1N
InChIInChI=1S/C19H14N8O5S/c1-7-3-4-8(27(30)31)5-10(7)23-17(28)15-13(21)12-11(14-19(29)32-25-26(14)2)9(6-20)16(22)24-18(12)33-15/h3-5H,1-2H3,(H5-,21,22,23,24,25,28,29)/p+1
InChIKeyRUUZDJIFNMDSCL-UHFFFAOYSA-O
MW467.45 g/mol
LogP1.57
Rot. Bonds4

About 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

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 (PubChem CID 53295933) has the molecular formula C19H15N8O5S+ and a molecular weight of 467.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-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
PubChem CID53295933
Molecular FormulaC19H15N8O5S+
Molecular Weight467.45 g/mol
Exact Mass467.09
IUPAC Name3,6-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
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2nc(N)c(C#N)c(-c3c(=O)o[nH][n+]3C)c2c1N
InChIInChI=1S/C19H14N8O5S/c1-7-3-4-8(27(30)31)5-10(7)23-17(28)15-13(21)12-11(14-19(29)32-25-26(14)2)9(6-20)16(22)24-18(12)33-15/h3-5H,1-2H3,(H5-,21,22,23,24,25,28,29)/p+1
InChIKeyRUUZDJIFNMDSCL-UHFFFAOYSA-O
XLogP1.57
TPSA210.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
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-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1042928
3,6-diamino-N-(5-chloro-2-methylphenyl)-5-cyanothieno[2,3-b]pyridine-2-carboxamide
CID 23007537
3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 134159488
3,6-diamino-5-cyano-4-(furan-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 23914391
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
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
2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate
CID 7030010
3-amino-N-(5-chloro-2-methylphenyl)-4,6-bis(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3134250
3-amino-4,6-dimethyl-N-(4-methyl-3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23888941
3,6-diamino-5-cyano-N-(2-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 2215175

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2nc(N)c(C#N)c(-c3c(=O)o[nH][n+]3C)c2c1N.
What is the InChIKey of 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?
The InChIKey is RUUZDJIFNMDSCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14N8O5S/c1-7-3-4-8(27(30)31)5-10(7)23-17(28)15-13(21)12-11(14-19(29)32-25-26(14)2)9(6-20)16(22)24-18(12)33-15/h3-5H,1-2H3,(H5-,21,22,23,24,25,28,29)/p+1.
What are the key properties of 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?
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 has a molecular weight of 467.45 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53295933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).