[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate

C20H16ClNO4S — CID 9342569

IUPAC[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1O)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C20H16ClNO4S/c21-14-8-9-15(16(23)11-14)20(25)26-12-18(24)22-19(17-7-4-10-27-17)13-5-2-1-3-6-13/h1-11,19,23H,12H2,(H,22,24)/t19-/m1/s1
InChIKeyHFWJEYJMONHSLZ-LJQANCHMSA-N
MW401.87 g/mol
LogP4.17
Rot. Bonds6

About [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate

[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate (PubChem CID 9342569) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate
PubChem CID9342569
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1O)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C20H16ClNO4S/c21-14-8-9-15(16(23)11-14)20(25)26-12-18(24)22-19(17-7-4-10-27-17)13-5-2-1-3-6-13/h1-11,19,23H,12H2,(H,22,24)/t19-/m1/s1
InChIKeyHFWJEYJMONHSLZ-LJQANCHMSA-N
XLogP4.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate
CID 8806773
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 9013889
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2,6-difluorobenzoate
CID 46828846
[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619818
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 46829010
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 8540773
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate
CID 9016060
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230022
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamidobenzoate
CID 9491556

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate (CID 9342569) is [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate is O=C(COC(=O)c1ccc(Cl)cc1O)N[C@H](c1ccccc1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is HFWJEYJMONHSLZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c21-14-8-9-15(16(23)11-14)20(25)26-12-18(24)22-19(17-7-4-10-27-17)13-5-2-1-3-6-13/h1-11,19,23H,12H2,(H,22,24)/t19-/m1/s1.
What are the key properties of [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate?
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 401.87 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 9342569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).