(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

C13H7N5O2S — CID 25110830

IUPAC(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ncccc2[nH]1
InChIInChI=1S/C13H7N5O2S/c14-7-8(6-9-3-4-11(21-9)18(19)20)12-16-10-2-1-5-15-13(10)17-12/h1-6H,(H,15,16,17)/b8-6+
InChIKeyJRKPUDUDUSYUTF-SOFGYWHQSA-N
MW297.30 g/mol
LogP2.99
Rot. Bonds3

About (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (PubChem CID 25110830) has the molecular formula C13H7N5O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
PubChem CID25110830
Molecular FormulaC13H7N5O2S
Molecular Weight297.30 g/mol
Exact Mass297.03
IUPAC Name(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ncccc2[nH]1
InChIInChI=1S/C13H7N5O2S/c14-7-8(6-9-3-4-11(21-9)18(19)20)12-16-10-2-1-5-15-13(10)17-12/h1-6H,(H,15,16,17)/b8-6+
InChIKeyJRKPUDUDUSYUTF-SOFGYWHQSA-N
XLogP2.99
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 3781883
(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-phenylprop-2-enenitrile
CID 7605374
(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 100907213
(E)-3-(1-benzofuran-2-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enenitrile
CID 163359869
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
(E)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enal
CID 88837200
(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile
CID 6362729

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (CID 25110830) is (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ncccc2[nH]1.
What is the InChIKey of (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The InChIKey is JRKPUDUDUSYUTF-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H7N5O2S/c14-7-8(6-9-3-4-11(21-9)18(19)20)12-16-10-2-1-5-15-13(10)17-12/h1-6H,(H,15,16,17)/b8-6+.
What are the key properties of (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile has a molecular weight of 297.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 25110830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).