2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide

C20H14N4O3S2 — CID 71592416

IUPAC2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide
SMILESNNC(=O)c1cc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])s3)s2)nc2ccccc12
InChIInChI=1S/C20H14N4O3S2/c21-23-20(25)15-11-12(22-16-4-2-1-3-14(15)16)5-6-13-7-8-17(28-13)18-9-10-19(29-18)24(26)27/h1-11H,21H2,(H,23,25)/b6-5+
InChIKeyCFIDEUNOCKBXKY-AATRIKPKSA-N
MW422.49 g/mol
LogP4.71
Rot. Bonds5

About 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide

2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide (PubChem CID 71592416) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide.

Molecular Properties

Compound Name2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide
PubChem CID71592416
Molecular FormulaC20H14N4O3S2
Molecular Weight422.49 g/mol
Exact Mass422.05
IUPAC Name2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide
SMILESNNC(=O)c1cc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])s3)s2)nc2ccccc12
InChIInChI=1S/C20H14N4O3S2/c21-23-20(25)15-11-12(22-16-4-2-1-3-14(15)16)5-6-13-7-8-17(28-13)18-9-10-19(29-18)24(26)27/h1-11H,21H2,(H,23,25)/b6-5+
InChIKeyCFIDEUNOCKBXKY-AATRIKPKSA-N
XLogP4.71
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide?
The IUPAC name of 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide (CID 71592416) is 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide.
What is the SMILES notation for 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide?
The canonical SMILES for 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide is NNC(=O)c1cc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])s3)s2)nc2ccccc12.
What is the InChIKey of 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide?
The InChIKey is CFIDEUNOCKBXKY-AATRIKPKSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c21-23-20(25)15-11-12(22-16-4-2-1-3-14(15)16)5-6-13-7-8-17(28-13)18-9-10-19(29-18)24(26)27/h1-11H,21H2,(H,23,25)/b6-5+.
What are the key properties of 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide?
2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide has a molecular weight of 422.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethenyl]quinoline-4-carbohydrazide is sourced from PubChem (CID 71592416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).