[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate

C19H14N2O6S — CID 46547004

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C19H14N2O6S/c22-18(12-26-16-4-1-3-14(11-16)21(24)25)27-15-8-6-13(7-9-15)20-19(23)17-5-2-10-28-17/h1-11H,12H2,(H,20,23)
InChIKeyVYJIYOXYCNKWBP-UHFFFAOYSA-N
MW398.40 g/mol
LogP3.89
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate

[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate (PubChem CID 46547004) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate
PubChem CID46547004
Molecular FormulaC19H14N2O6S
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C19H14N2O6S/c22-18(12-26-16-4-1-3-14(11-16)21(24)25)27-15-8-6-13(7-9-15)20-19(23)17-5-2-10-28-17/h1-11H,12H2,(H,20,23)
InChIKeyVYJIYOXYCNKWBP-UHFFFAOYSA-N
XLogP3.89
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 35596221
[4-(thiophene-2-carbonylamino)phenyl] 2-(dimethylamino)-5-nitrobenzoate
CID 36672187
[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate
CID 31312553
[4-(thiophene-2-carbonylamino)phenyl] 2-phenylmethoxyacetate
CID 102603587
ethyl 2-[3-[[4-(thiophene-2-carbonylamino)benzoyl]amino]phenoxy]acetate
CID 39268528
N-[3-(2-amino-2-oxoethoxy)phenyl]thiophene-2-carboxamide
CID 46529043
4-[[2-(3-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361484
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
N-(3,4-dinitrophenyl)thiophene-2-carboxamide
CID 86673965
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide
CID 51287734

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate (CID 46547004) is [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate is O=C(COc1cccc([N+](=O)[O-])c1)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate?
The InChIKey is VYJIYOXYCNKWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O6S/c22-18(12-26-16-4-1-3-14(11-16)21(24)25)27-15-8-6-13(7-9-15)20-19(23)17-5-2-10-28-17/h1-11H,12H2,(H,20,23).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate?
[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate has a molecular weight of 398.40 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate is sourced from PubChem (CID 46547004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).