2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid

C15H19NO3S — CID 115923875

IUPAC2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
SMILESCCC1CN(C(=O)Cc2ccccc2C(=O)O)CCS1
InChIInChI=1S/C15H19NO3S/c1-2-12-10-16(7-8-20-12)14(17)9-11-5-3-4-6-13(11)15(18)19/h3-6,12H,2,7-10H2,1H3,(H,18,19)
InChIKeySDXHJUCPWSKQRC-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.28
Rot. Bonds4

About 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid

2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid (PubChem CID 115923875) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
PubChem CID115923875
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
SMILESCCC1CN(C(=O)Cc2ccccc2C(=O)O)CCS1
InChIInChI=1S/C15H19NO3S/c1-2-12-10-16(7-8-20-12)14(17)9-11-5-3-4-6-13(11)15(18)19/h3-6,12H,2,7-10H2,1H3,(H,18,19)
InChIKeySDXHJUCPWSKQRC-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 114678070
3-amino-1-(2-ethylthiomorpholin-4-yl)propan-1-one
CID 115734525
2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601774
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923806
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464
2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 103932666
[(2R)-2-ethylthiomorpholin-4-yl]-[(2S)-1-(2-hydroxybenzoyl)pyrrolidin-2-yl]methanone
CID 124608516
(2-ethylthiomorpholin-4-yl)-(1H-indol-7-yl)methanone
CID 115661617
1-(2-ethylthiomorpholin-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 71866646
(2-ethylthiomorpholin-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 115665116

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid (CID 115923875) is 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid is CCC1CN(C(=O)Cc2ccccc2C(=O)O)CCS1.
What is the InChIKey of 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid?
The InChIKey is SDXHJUCPWSKQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-12-10-16(7-8-20-12)14(17)9-11-5-3-4-6-13(11)15(18)19/h3-6,12H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid?
2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 115923875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).