N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide

C14H13ClN2O3S — CID 46671339

IUPACN-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9-12(17(19)20)8-13(21-9)14(18)16-7-6-10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyZPJBQWWNXPHEHN-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.59
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 46671339) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID46671339
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NCCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9-12(17(19)20)8-13(21-9)14(18)16-7-6-10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyZPJBQWWNXPHEHN-UHFFFAOYSA-N
XLogP3.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.59
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

5-methyl-4-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 46587109
4-amino-N-[2-(4-chlorophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 61117048
5-methyl-N-[3-(methylamino)propyl]-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119432221
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
N-(3-hydroxy-3-phenylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111472003
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide
CID 112529619
5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide
CID 39643717
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9403301
N-[4-(4-fluorophenoxy)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 32645860
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]-2,3,5,6-tetramethylbenzene-1,4-dicarboxamide
CID 17139039
N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 9403278

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 46671339) is N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NCCc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is ZPJBQWWNXPHEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-9-12(17(19)20)8-13(21-9)14(18)16-7-6-10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 324.79 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 46671339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).