N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide

C₁₅H₁₆N₂O₃S — CID 46488694

About N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide

N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide (PubChem CID 46488694) has the molecular formula C₁₅H₁₆N₂O₃S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide
• PubChem CID: 46488694
• Molecular Formula: C₁₅H₁₆N₂O₃S
• Molecular Weight: 304.37 g/mol
• Exact Mass: 304.09
• IUPAC Name: N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide
• SMILES: CCc1ccc(C(C)NC(=O)c2csc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C15H16N2O3S/c1-3-11-4-6-12(7-5-11)10(2)16-15(18)13-8-14(17(19)20)21-9-13/h4-10H,3H2,1-2H3,(H,16,18)
• InChIKey: IROVVPWEJGFRCQ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.37
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide?

The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide (CID 46488694) is N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide.

What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide?

The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide is CCc1ccc(C(C)NC(=O)c2csc([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide?

The InChIKey is IROVVPWEJGFRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-11-4-6-12(7-5-11)10(2)16-15(18)13-8-14(17(19)20)21-9-13/h4-10H,3H2,1-2H3,(H,16,18).

What are the key properties of N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide?

N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide has a molecular weight of 304.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 46488694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46488694 — identifiers, structure, computed properties (public domain)

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