N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide

C18H12ClFN2O4S — CID 19493194

IUPACN-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(COc2cccc(F)c2)cs1
InChIInChI=1S/C18H12ClFN2O4S/c19-12-4-5-15(16(7-12)22(24)25)21-18(23)17-6-11(10-27-17)9-26-14-3-1-2-13(20)8-14/h1-8,10H,9H2,(H,21,23)
InChIKeyQDUSGBRSEDEVTI-UHFFFAOYSA-N
MW406.82 g/mol
LogP5.28
Rot. Bonds6

About N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide

N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19493194) has the molecular formula C18H12ClFN2O4S and a molecular weight of 406.82 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19493194
Molecular FormulaC18H12ClFN2O4S
Molecular Weight406.82 g/mol
Exact Mass406.02
IUPAC NameN-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(COc2cccc(F)c2)cs1
InChIInChI=1S/C18H12ClFN2O4S/c19-12-4-5-15(16(7-12)22(24)25)21-18(23)17-6-11(10-27-17)9-26-14-3-1-2-13(20)8-14/h1-8,10H,9H2,(H,21,23)
InChIKeyQDUSGBRSEDEVTI-UHFFFAOYSA-N
XLogP5.28
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.82
LogP ≤ 55.28
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

N-(4-chloro-2-nitrophenyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469689
4-[(3-chlorophenoxy)methyl]-N-(4-methoxy-2-nitrophenyl)thiophene-2-carboxamide
CID 19505150
N-(3-chlorophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493225
N-(2-chloro-4-nitrophenyl)-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505163
N-(2,5-difluorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501025
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493138
N-(4-fluoro-2-methylphenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501024
N-(2-benzoyl-4-chlorophenyl)-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469408
4-[(3-fluorophenoxy)methyl]-N-pyridin-2-ylthiophene-2-carboxamide
CID 19493237
N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19500938
N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490913
N-(4-acetylphenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493180

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide (CID 19493194) is N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(COc2cccc(F)c2)cs1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is QDUSGBRSEDEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O4S/c19-12-4-5-15(16(7-12)22(24)25)21-18(23)17-6-11(10-27-17)9-26-14-3-1-2-13(20)8-14/h1-8,10H,9H2,(H,21,23).
What are the key properties of N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide?
N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 406.82 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19493194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).