[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate

C19H22N2O4S — CID 7888749

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H22N2O4S/c1-3-6-13(2)20-17(22)12-25-19(24)14-7-4-8-15(11-14)21-18(23)16-9-5-10-26-16/h4-5,7-11,13H,3,6,12H2,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1
InChIKeyXIZQYVLUQDKCKR-CYBMUJFWSA-N
MW374.46 g/mol
LogP3.46
Rot. Bonds8

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7888749) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
PubChem CID7888749
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H22N2O4S/c1-3-6-13(2)20-17(22)12-25-19(24)14-7-4-8-15(11-14)21-18(23)16-9-5-10-26-16/h4-5,7-11,13H,3,6,12H2,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1
InChIKeyXIZQYVLUQDKCKR-CYBMUJFWSA-N
XLogP3.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888809
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491917
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 8597716
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-hydroxybenzoate
CID 18073982
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888732
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30818019
N-[3-(1-methoxypropan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 18161069
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491883
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491891

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate (CID 7888749) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate is CCC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is XIZQYVLUQDKCKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-3-6-13(2)20-17(22)12-25-19(24)14-7-4-8-15(11-14)21-18(23)16-9-5-10-26-16/h4-5,7-11,13H,3,6,12H2,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 374.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7888749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).