[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate

C22H26N2O4S — CID 5237584

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)NCc1cccs1)C1CCCCC1
InChIInChI=1S/C22H26N2O4S/c1-24(16-8-3-2-4-9-16)21(26)18-11-5-6-12-19(18)22(27)28-15-20(25)23-14-17-10-7-13-29-17/h5-7,10-13,16H,2-4,8-9,14-15H2,1H3,(H,23,25)
InChIKeyYEQPXRXCOSFKLL-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.63
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate (PubChem CID 5237584) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
PubChem CID5237584
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)NCc1cccs1)C1CCCCC1
InChIInChI=1S/C22H26N2O4S/c1-24(16-8-3-2-4-9-16)21(26)18-11-5-6-12-19(18)22(27)28-15-20(25)23-14-17-10-7-13-29-17/h5-7,10-13,16H,2-4,8-9,14-15H2,1H3,(H,23,25)
InChIKeyYEQPXRXCOSFKLL-UHFFFAOYSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate (CID 5237584) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate is CN(C(=O)c1ccccc1C(=O)OCC(=O)NCc1cccs1)C1CCCCC1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
The InChIKey is YEQPXRXCOSFKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-24(16-8-3-2-4-9-16)21(26)18-11-5-6-12-19(18)22(27)28-15-20(25)23-14-17-10-7-13-29-17/h5-7,10-13,16H,2-4,8-9,14-15H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate has a molecular weight of 414.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 5237584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).