N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

C15H17N3O3S — CID 119439963

IUPACN-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCNCc1ccccc1NC(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C15H17N3O3S/c1-3-16-9-11-6-4-5-7-12(11)17-15(19)14-8-13(18(20)21)10(2)22-14/h4-8,16H,3,9H2,1-2H3,(H,17,19)
InChIKeyXQMHSDUYUTYOEV-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.33
Rot. Bonds6

About N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 119439963) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID119439963
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCNCc1ccccc1NC(=O)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C15H17N3O3S/c1-3-16-9-11-6-4-5-7-12(11)17-15(19)14-8-13(18(20)21)10(2)22-14/h4-8,16H,3,9H2,1-2H3,(H,17,19)
InChIKeyXQMHSDUYUTYOEV-UHFFFAOYSA-N
XLogP3.33
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 47047327
4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide
CID 119440638
N-[2-(ethylaminomethyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 103805568
5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide
CID 31826641
N-[2-(ethylaminomethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119440726
N-[2-(ethylaminomethyl)phenyl]-3,5-dimethylbenzamide
CID 43601336
4-ethyl-5-methyl-N-[2-(2-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9278788
N-[2-(ethylaminomethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119439894
5-chloro-N-(2-hydroxyphenyl)-4-nitrothiophene-2-carboxamide
CID 84575839
N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46443466
N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 31814497
4-ethyl-N-(2-methyl-3-nitrophenyl)-5-propylthiophene-2-carboxamide
CID 9270687

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 119439963) is N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is CCNCc1ccccc1NC(=O)c1cc([N+](=O)[O-])c(C)s1.
What is the InChIKey of N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is XQMHSDUYUTYOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-3-16-9-11-6-4-5-7-12(11)17-15(19)14-8-13(18(20)21)10(2)22-14/h4-8,16H,3,9H2,1-2H3,(H,17,19).
What are the key properties of N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 119439963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).