N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide

C18H12ClFN2O4S — CID 19495064

IUPACN-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(COc2ccccc2F)cs1
InChIInChI=1S/C18H12ClFN2O4S/c19-13-6-5-12(22(24)25)8-15(13)21-18(23)17-7-11(10-27-17)9-26-16-4-2-1-3-14(16)20/h1-8,10H,9H2,(H,21,23)
InChIKeyMKOAZTMCXKKZPS-UHFFFAOYSA-N
MW406.82 g/mol
LogP5.28
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide

N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19495064) has the molecular formula C18H12ClFN2O4S and a molecular weight of 406.82 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19495064
Molecular FormulaC18H12ClFN2O4S
Molecular Weight406.82 g/mol
Exact Mass406.02
IUPAC NameN-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(COc2ccccc2F)cs1
InChIInChI=1S/C18H12ClFN2O4S/c19-13-6-5-12(22(24)25)8-15(13)21-18(23)17-7-11(10-27-17)9-26-16-4-2-1-3-14(16)20/h1-8,10H,9H2,(H,21,23)
InChIKeyMKOAZTMCXKKZPS-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-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490913
N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19488613
N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19500938
4-[(2-chloro-5-methylphenoxy)methyl]-N-(2-chloro-4-nitrophenyl)thiophene-2-carboxamide
CID 19488811
N-(2,5-difluorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501025
N-(4-chloro-2-nitrophenyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469689
N-(2-chloro-4-nitrophenyl)-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505163
N-(4-bromo-2-fluorophenyl)-4-[(2-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503044
N-(4-fluoro-2-methylphenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501024
4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 19497034
N-(2,6-dibromo-4-fluorophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495008
N-[2-(difluoromethoxy)-4-methylphenyl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495087

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide (CID 19495064) is N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(COc2ccccc2F)cs1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is MKOAZTMCXKKZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O4S/c19-13-6-5-12(22(24)25)8-15(13)21-18(23)17-7-11(10-27-17)9-26-16-4-2-1-3-14(16)20/h1-8,10H,9H2,(H,21,23).
What are the key properties of N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
N-(2-chloro-5-nitrophenyl)-4-[(2-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-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19495064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).