2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid

C21H23NO4S — CID 120520688

IUPAC2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCCOc1ccccc1-c1cccc(C(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C21H23NO4S/c1-2-26-19-9-4-3-8-18(19)15-6-5-7-16(12-15)21(25)22-10-11-27-14-17(22)13-20(23)24/h3-9,12,17H,2,10-11,13-14H2,1H3,(H,23,24)
InChIKeyIRXYOUDRIXOQOT-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.78
Rot. Bonds6

About 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520688) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520688
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCCOc1ccccc1-c1cccc(C(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C21H23NO4S/c1-2-26-19-9-4-3-8-18(19)15-6-5-7-16(12-15)21(25)22-10-11-27-14-17(22)13-20(23)24/h3-9,12,17H,2,10-11,13-14H2,1H3,(H,23,24)
InChIKeyIRXYOUDRIXOQOT-UHFFFAOYSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210980
(2S,3S)-1-[3-(2-ethoxyphenyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116816
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932
1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529326
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520600
2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210179
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid (CID 120520688) is 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid is CCOc1ccccc1-c1cccc(C(=O)N2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is IRXYOUDRIXOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-26-19-9-4-3-8-18(19)15-6-5-7-16(12-15)21(25)22-10-11-27-14-17(22)13-20(23)24/h3-9,12,17H,2,10-11,13-14H2,1H3,(H,23,24).
What are the key properties of 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 385.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).