[2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C21H19NO3S — CID 2372290

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-15-12-13-26-20(15)21(24)25-14-18(23)22-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19H,14H2,1H3,(H,22,23)
InChIKeyZQJNNRMDCMOLHZ-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.12
Rot. Bonds6

About [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2372290) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2372290
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-15-12-13-26-20(15)21(24)25-14-18(23)22-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19H,14H2,1H3,(H,22,23)
InChIKeyZQJNNRMDCMOLHZ-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2372290) is [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is ZQJNNRMDCMOLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-15-12-13-26-20(15)21(24)25-14-18(23)22-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19H,14H2,1H3,(H,22,23).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2372290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).