3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide

C23H15N7O3S — CID 134159488

IUPAC3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(N)nc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(N)c2c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H15N7O3S/c24-9-14-17(15-10-27-16-4-2-1-3-13(15)16)18-19(25)20(34-23(18)29-21(14)26)22(31)28-11-5-7-12(8-6-11)30(32)33/h1-8,10,27H,25H2,(H2,26,29)(H,28,31)
InChIKeyQJEVXUQENBBVNX-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.64
Rot. Bonds4

About 3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 134159488) has the molecular formula C23H15N7O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID134159488
Molecular FormulaC23H15N7O3S
Molecular Weight469.49 g/mol
Exact Mass469.10
IUPAC Name3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(N)nc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(N)c2c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H15N7O3S/c24-9-14-17(15-10-27-16-4-2-1-3-13(15)16)18-19(25)20(34-23(18)29-21(14)26)22(31)28-11-5-7-12(8-6-11)30(32)33/h1-8,10,27H,25H2,(H2,26,29)(H,28,31)
InChIKeyQJEVXUQENBBVNX-UHFFFAOYSA-N
XLogP4.64
TPSA176.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
2-amino-4-(1H-indol-3-yl)-6-(2-nitrophenyl)pyridine-3-carbonitrile
CID 10594341
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-(2-methyl-5-nitrophenyl)-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 53295933
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-N-(5-chloro-2-pyridinyl)-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 19059793
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
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-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 6618684
3-amino-N-(3-nitrophenyl)-4,6-diphenylthieno[2,3-b]pyridine-2-carboxamide
CID 3120416
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 1070240
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

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 134159488) is 3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide is N#Cc1c(N)nc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(N)c2c1-c1c[nH]c2ccccc12.
What is the InChIKey of 3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QJEVXUQENBBVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N7O3S/c24-9-14-17(15-10-27-16-4-2-1-3-13(15)16)18-19(25)20(34-23(18)29-21(14)26)22(31)28-11-5-7-12(8-6-11)30(32)33/h1-8,10,27H,25H2,(H2,26,29)(H,28,31).
What are the key properties of 3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-5-cyano-4-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 4.64, 4 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-(1H-indol-3-yl)-N-(4-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 134159488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).