[2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate

C23H22N2O4S — CID 4096875

IUPAC[2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)NCc1ccccc1
InChIInChI=1S/C23H22N2O4S/c26-21(24-15-18-10-5-2-6-11-18)16-29-23(28)19(14-17-8-3-1-4-9-17)25-22(27)20-12-7-13-30-20/h1-13,19H,14-16H2,(H,24,26)(H,25,27)
InChIKeyQLMNJBCRSQACJT-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.95
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate

[2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 4096875) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID4096875
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)NCc1ccccc1
InChIInChI=1S/C23H22N2O4S/c26-21(24-15-18-10-5-2-6-11-18)16-29-23(28)19(14-17-8-3-1-4-9-17)25-22(27)20-12-7-13-30-20/h1-13,19H,14-16H2,(H,24,26)(H,25,27)
InChIKeyQLMNJBCRSQACJT-UHFFFAOYSA-N
XLogP2.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 4096875) is [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate is O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is QLMNJBCRSQACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-21(24-15-18-10-5-2-6-11-18)16-29-23(28)19(14-17-8-3-1-4-9-17)25-22(27)20-12-7-13-30-20/h1-13,19H,14-16H2,(H,24,26)(H,25,27).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
[2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 422.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 4096875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).