[2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C20H16N2O5S — CID 2416409

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16N2O5S/c23-17(13-27-20(24)16-11-12-18(28-16)22(25)26)21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,19H,13H2,(H,21,23)
InChIKeyMEOQMRKYBXBAHE-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.72
Rot. Bonds7

About [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2416409) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2416409
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16N2O5S/c23-17(13-27-20(24)16-11-12-18(28-16)22(25)26)21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,19H,13H2,(H,21,23)
InChIKeyMEOQMRKYBXBAHE-UHFFFAOYSA-N
XLogP3.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.72
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2416409) is [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is MEOQMRKYBXBAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c23-17(13-27-20(24)16-11-12-18(28-16)22(25)26)21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,19H,13H2,(H,21,23).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2416409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).