N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide

C18H13ClN2O4S — CID 19490913

IUPACN-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(COc2ccccc2)cs1
InChIInChI=1S/C18H13ClN2O4S/c19-15-7-6-13(21(23)24)9-16(15)20-18(22)17-8-12(11-26-17)10-25-14-4-2-1-3-5-14/h1-9,11H,10H2,(H,20,22)
InChIKeyMARVIFOBZIYBEV-UHFFFAOYSA-N
MW388.83 g/mol
LogP5.14
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide

N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide (PubChem CID 19490913) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
PubChem CID19490913
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC NameN-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(COc2ccccc2)cs1
InChIInChI=1S/C18H13ClN2O4S/c19-15-7-6-13(21(23)24)9-16(15)20-18(22)17-8-12(11-26-17)10-25-14-4-2-1-3-5-14/h1-9,11H,10H2,(H,20,22)
InChIKeyMARVIFOBZIYBEV-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-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19500938
N-(2-chloro-5-nitrophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495064
N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19488613
N-(2-chloro-4-nitrophenyl)-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505163
4-[(4-nitrophenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 19497034
4-[(4-nitrophenoxy)methyl]-N-(4-phenylphenyl)thiophene-2-carboxamide
CID 19497084
4-[(2-chloro-5-methylphenoxy)methyl]-N-(2-chloro-4-nitrophenyl)thiophene-2-carboxamide
CID 19488811
N-(2-methoxy-4-nitrophenyl)-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19498978
N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500834
4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide
CID 19505427
N-(4-chloro-2-nitrophenyl)-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493194
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19493138

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide (CID 19490913) is N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(COc2ccccc2)cs1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide?
The InChIKey is MARVIFOBZIYBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c19-15-7-6-13(21(23)24)9-16(15)20-18(22)17-8-12(11-26-17)10-25-14-4-2-1-3-5-14/h1-9,11H,10H2,(H,20,22).
What are the key properties of N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide?
N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)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-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 19490913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).