N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide

C18H13ClN2O4S — CID 19501054

IUPACN-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cc(COc2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C18H13ClN2O4S/c19-13-4-3-5-14(9-13)20-18(22)17-8-12(11-26-17)10-25-16-7-2-1-6-15(16)21(23)24/h1-9,11H,10H2,(H,20,22)
InChIKeyCCZDSXHIWNGVIH-UHFFFAOYSA-N
MW388.83 g/mol
LogP5.14
Rot. Bonds6

About N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide

N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19501054) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19501054
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC NameN-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1cc(COc2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C18H13ClN2O4S/c19-13-4-3-5-14(9-13)20-18(22)17-8-12(11-26-17)10-25-16-7-2-1-6-15(16)21(23)24/h1-9,11H,10H2,(H,20,22)
InChIKeyCCZDSXHIWNGVIH-UHFFFAOYSA-N
XLogP5.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.83
LogP ≤ 55.14
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-(2,5-difluorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501025
N-(4-fluoro-2-methylphenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501024
4-[(2-chlorophenoxy)methyl]-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 19503002
N-(3-chlorophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493225
N-(1-ethyl-3-methylpyrazol-4-yl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501098
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
5-chloro-N-(3-chlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476388
4-[(2,3-dimethylphenoxy)methyl]-N-phenylthiophene-2-carboxamide
CID 19495261
N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493194
4-[(4-chlorophenoxy)methyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 19503307
N-(2-chloro-4-nitrophenyl)-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505163

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide (CID 19501054) is N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1cc(COc2ccccc2[N+](=O)[O-])cs1.
What is the InChIKey of N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is CCZDSXHIWNGVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c19-13-4-3-5-14(9-13)20-18(22)17-8-12(11-26-17)10-25-16-7-2-1-6-15(16)21(23)24/h1-9,11H,10H2,(H,20,22).
What are the key properties of N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide?
N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 388.83 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19501054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).