N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide

C19H16N2O4S — CID 19500834

IUPACN-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(COc3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C19H16N2O4S/c1-13-2-4-15(5-3-13)20-19(22)18-10-14(12-26-18)11-25-17-8-6-16(7-9-17)21(23)24/h2-10,12H,11H2,1H3,(H,20,22)
InChIKeyLKOBXZIQUIUCCI-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.80
Rot. Bonds6

About N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide

N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19500834) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19500834
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC NameN-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(COc3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C19H16N2O4S/c1-13-2-4-15(5-3-13)20-19(22)18-10-14(12-26-18)11-25-17-8-6-16(7-9-17)21(23)24/h2-10,12H,11H2,1H3,(H,20,22)
InChIKeyLKOBXZIQUIUCCI-UHFFFAOYSA-N
XLogP4.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
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

4-[(4-nitrophenoxy)methyl]-N-(4-phenylphenyl)thiophene-2-carboxamide
CID 19497084
4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 19497034
4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methylphenyl)thiophene-2-carboxamide
CID 19484399
4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide
CID 19505427
N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500840
N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490913
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493011
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
N-(4-acetylphenyl)-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503301
N-(3,4-dimethylphenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490848
4-[(2-chloro-5-methylphenoxy)methyl]-N-(2-chloro-4-nitrophenyl)thiophene-2-carboxamide
CID 19488811
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19500836

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide (CID 19500834) is N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide is Cc1ccc(NC(=O)c2cc(COc3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is LKOBXZIQUIUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-13-2-4-15(5-3-13)20-19(22)18-10-14(12-26-18)11-25-17-8-6-16(7-9-17)21(23)24/h2-10,12H,11H2,1H3,(H,20,22).
What are the key properties of N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide?
N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19500834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).