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

C15H16N2O3S — CID 46488694

IUPACN-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2csc([N+](=O)[O-])c2)cc1
InChIInChI=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)
InChIKeyIROVVPWEJGFRCQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.71
Rot. Bonds5

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 NameN-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide
PubChem CID46488694
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2csc([N+](=O)[O-])c2)cc1
InChIInChI=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)
InChIKeyIROVVPWEJGFRCQ-UHFFFAOYSA-N
XLogP3.71
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
N-[1-(2,4-difluorophenyl)ethyl]-5-nitrothiophene-3-carboxamide
CID 47046745
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-iodobenzamide
CID 95356330
N-(1-cyclopropylethyl)-5-nitrothiophene-3-carboxamide
CID 47242608
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
5-bromo-N-[1-[4-(2-methylpropyl)phenyl]ethyl]thiophene-3-carboxamide
CID 63525114
N-[1-(4-ethylphenyl)ethyl]pyridine-4-carboxamide
CID 6466147
2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
CID 60811563
N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
CID 119587651
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-5-ethylthiophene-3-carboxamide
CID 51852817

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).