[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate

C21H23NO4S — CID 2636087

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H23NO4S/c1-25-19-12-15(27-2)10-11-17(19)21(24)26-13-20(23)22-18-9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10-12,18H,5,7,9,13H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyCXRHYYQLAYBRHL-GOSISDBHSA-N
MW385.49 g/mol
LogP3.77
Rot. Bonds6

About [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2636087) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2636087
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H23NO4S/c1-25-19-12-15(27-2)10-11-17(19)21(24)26-13-20(23)22-18-9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10-12,18H,5,7,9,13H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyCXRHYYQLAYBRHL-GOSISDBHSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate with MolForge

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Related Compounds

2-methoxy-4-methylsulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 3377458
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 5-chloro-2-methoxybenzoate
CID 2512300
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 4874832
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467899
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
methyl 4-methoxy-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethoxy]benzoate
CID 7705059
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate
CID 2472553
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate
CID 2472555
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891387
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 2578012

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 2636087) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is CXRHYYQLAYBRHL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-25-19-12-15(27-2)10-11-17(19)21(24)26-13-20(23)22-18-9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10-12,18H,5,7,9,13H2,1-2H3,(H,22,23)/t18-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 385.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2636087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).