[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate

C19H14N2O5S — CID 31312553

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O5S/c1-12-4-2-5-15(17(12)21(24)25)19(23)26-14-9-7-13(8-10-14)20-18(22)16-6-3-11-27-16/h2-11H,1H3,(H,20,22)
InChIKeyUVYREKUJAYDJEJ-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.44
Rot. Bonds5

About [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate

[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate (PubChem CID 31312553) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate
PubChem CID31312553
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O5S/c1-12-4-2-5-15(17(12)21(24)25)19(23)26-14-9-7-13(8-10-14)20-18(22)16-6-3-11-27-16/h2-11H,1H3,(H,20,22)
InChIKeyUVYREKUJAYDJEJ-UHFFFAOYSA-N
XLogP4.44
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)-5-nitrobenzoate
CID 36672187
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
CID 7925169
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate
CID 46547004
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate
CID 86914619
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
CID 7928197
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062
N-[4-(2-methoxyphenoxy)phenyl]-3-methyl-2-nitrobenzamide
CID 27901759

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate (CID 31312553) is [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1[N+](=O)[O-].
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate?
The InChIKey is UVYREKUJAYDJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S/c1-12-4-2-5-15(17(12)21(24)25)19(23)26-14-9-7-13(8-10-14)20-18(22)16-6-3-11-27-16/h2-11H,1H3,(H,20,22).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate?
[4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate has a molecular weight of 382.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 31312553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).