[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate

C18H19NO3S — CID 18199169

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC(C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-19(2)17(20)16(13-9-5-4-6-10-13)22-18(21)14-11-7-8-12-15(14)23-3/h4-12,16H,1-3H3
InChIKeyLAURKFJPHXAEJS-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.39
Rot. Bonds5

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate (PubChem CID 18199169) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
PubChem CID18199169
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC(C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-19(2)17(20)16(13-9-5-4-6-10-13)22-18(21)14-11-7-8-12-15(14)23-3/h4-12,16H,1-3H3
InChIKeyLAURKFJPHXAEJS-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 55392029
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 55390142
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(phenoxymethyl)benzoate
CID 18199295
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonyl)benzoate
CID 8835500
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonyl)benzoate
CID 8835498
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 8526571
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2,3-dimethylanilino)benzoate
CID 7602262
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 55392351
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate (CID 18199169) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OC(C(=O)N(C)C)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate?
The InChIKey is LAURKFJPHXAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-19(2)17(20)16(13-9-5-4-6-10-13)22-18(21)14-11-7-8-12-15(14)23-3/h4-12,16H,1-3H3.
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate has a molecular weight of 329.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 18199169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).