N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide

C20H16N6O5S — CID 4731962

IUPACN'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide
SMILESCCn1c(-c2ccc(C(=O)NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)nc2ccccc21
InChIInChI=1S/C20H16N6O5S/c1-2-24-15-6-4-3-5-13(15)21-19(24)17-9-10-18(32-17)20(27)23-22-14-8-7-12(25(28)29)11-16(14)26(30)31/h3-11,22H,2H2,1H3,(H,23,27)
InChIKeyOIGGRXHKJBZDEF-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.36
Rot. Bonds7

About N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide

N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide (PubChem CID 4731962) has the molecular formula C20H16N6O5S and a molecular weight of 452.45 g/mol. Its IUPAC name is N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide
PubChem CID4731962
Molecular FormulaC20H16N6O5S
Molecular Weight452.45 g/mol
Exact Mass452.09
IUPAC NameN'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide
SMILESCCn1c(-c2ccc(C(=O)NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)nc2ccccc21
InChIInChI=1S/C20H16N6O5S/c1-2-24-15-6-4-3-5-13(15)21-19(24)17-9-10-18(32-17)20(27)23-22-14-8-7-12(25(28)29)11-16(14)26(30)31/h3-11,22H,2H2,1H3,(H,23,27)
InChIKeyOIGGRXHKJBZDEF-UHFFFAOYSA-N
XLogP4.36
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide?
The IUPAC name of N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide (CID 4731962) is N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide?
The canonical SMILES for N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide is CCn1c(-c2ccc(C(=O)NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)nc2ccccc21.
What is the InChIKey of N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide?
The InChIKey is OIGGRXHKJBZDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5S/c1-2-24-15-6-4-3-5-13(15)21-19(24)17-9-10-18(32-17)20(27)23-22-14-8-7-12(25(28)29)11-16(14)26(30)31/h3-11,22H,2H2,1H3,(H,23,27).
What are the key properties of N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide?
N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide has a molecular weight of 452.45 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dinitrophenyl)-5-(1-ethylbenzimidazol-2-yl)thiophene-2-carbohydrazide is sourced from PubChem (CID 4731962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).