N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide

C13H11ClN2O4S — CID 12680135

IUPACN-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide
SMILESCCOc1cscc1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4S/c1-2-20-12-7-21-6-9(12)13(17)15-10-4-3-8(14)5-11(10)16(18)19/h3-7H,2H2,1H3,(H,15,17)
InChIKeyKSSVQJCSVDIFFD-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.96
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide

N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide (PubChem CID 12680135) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide
PubChem CID12680135
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC NameN-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide
SMILESCCOc1cscc1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4S/c1-2-20-12-7-21-6-9(12)13(17)15-10-4-3-8(14)5-11(10)16(18)19/h3-7H,2H2,1H3,(H,15,17)
InChIKeyKSSVQJCSVDIFFD-UHFFFAOYSA-N
XLogP3.96
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.96
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-(5-chloro-2-hydroxyphenyl)-4-ethoxythiophene-3-carboxamide
CID 21315980
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methoxybenzamide
CID 2933842
2,5-dichloro-N-(4-ethoxy-2-nitrophenyl)thiophene-3-carboxamide
CID 3143002
N-(4-chloro-2-fluorophenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 18200168
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
CID 60705527
N-(4-chloro-2-nitrophenyl)-3-methoxynaphthalene-2-carboxamide
CID 2833332
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
N-(4-chloro-2-nitrophenyl)-5-(diethylsulfamoyl)-2-methoxybenzamide
CID 19257773
N-(4-chloro-2-nitrophenyl)-3-methoxythiophene-2-carboxamide
CID 4594147
5-chloro-N-(4-fluoro-2-nitrophenyl)-2-methoxybenzamide
CID 56827700

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide (CID 12680135) is N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide is CCOc1cscc1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide?
The InChIKey is KSSVQJCSVDIFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-2-20-12-7-21-6-9(12)13(17)15-10-4-3-8(14)5-11(10)16(18)19/h3-7H,2H2,1H3,(H,15,17).
What are the key properties of N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide?
N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide has a molecular weight of 326.76 g/mol, XLogP of 3.96, 5 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-ethoxythiophene-3-carboxamide is sourced from PubChem (CID 12680135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).