4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide

C18H22N2O3S — CID 112819464

IUPAC4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide
SMILESCCCc1sc(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cc1CC
InChIInChI=1S/C18H22N2O3S/c1-4-8-16-13(5-2)11-17(24-16)18(21)19(3)12-14-9-6-7-10-15(14)20(22)23/h6-7,9-11H,4-5,8,12H2,1-3H3
InChIKeyNTWBVKIXGIFWNY-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.44
Rot. Bonds7

About 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide

4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide (PubChem CID 112819464) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide
PubChem CID112819464
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide
SMILESCCCc1sc(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cc1CC
InChIInChI=1S/C18H22N2O3S/c1-4-8-16-13(5-2)11-17(24-16)18(21)19(3)12-14-9-6-7-10-15(14)20(22)23/h6-7,9-11H,4-5,8,12H2,1-3H3
InChIKeyNTWBVKIXGIFWNY-UHFFFAOYSA-N
XLogP4.44
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
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-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide
CID 46399191
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
4-ethyl-N-methyl-N-phenyl-5-propylthiophene-2-carboxamide
CID 134028656
4-ethyl-N-(2-methyl-3-nitrophenyl)-5-propylthiophene-2-carboxamide
CID 9270687
N-(2-amino-2-oxoethyl)-4-ethyl-N-methyl-5-propylthiophene-2-carboxamide
CID 47210170
4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
CID 112819451
2-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119723180
N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 18113997
2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 46687418
5-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-3-carboxamide
CID 63858698
5-(diethylsulfamoyl)-2-fluoro-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
CID 39142258
2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide
CID 112820581

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide?
The IUPAC name of 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide (CID 112819464) is 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide.
What is the SMILES notation for 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide?
The canonical SMILES for 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide is CCCc1sc(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cc1CC.
What is the InChIKey of 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide?
The InChIKey is NTWBVKIXGIFWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-8-16-13(5-2)11-17(24-16)18(21)19(3)12-14-9-6-7-10-15(14)20(22)23/h6-7,9-11H,4-5,8,12H2,1-3H3.
What are the key properties of 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide?
4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide is sourced from PubChem (CID 112819464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).