ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate

C21H23NO3S — CID 24724507

IUPACethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate
SMILESCCOC(=O)c1ccccc1C(=O)c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C21H23NO3S/c1-2-25-21(24)19-6-4-3-5-18(19)20(23)17-9-7-16(8-10-17)15-22-11-13-26-14-12-22/h3-10H,2,11-15H2,1H3
InChIKeyWZBXHPUVVQVIBG-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate

ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate (PubChem CID 24724507) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate
PubChem CID24724507
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Nameethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate
SMILESCCOC(=O)c1ccccc1C(=O)c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C21H23NO3S/c1-2-25-21(24)19-6-4-3-5-18(19)20(23)17-9-7-16(8-10-17)15-22-11-13-26-14-12-22/h3-10H,2,11-15H2,1H3
InChIKeyWZBXHPUVVQVIBG-UHFFFAOYSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24724527
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
(3,5-dimethylphenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24724523
ethyl 4-[4-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724227
ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate
CID 23451891
methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246
(2,4-difluorophenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24724541
(2-chlorophenyl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724302
(2-chlorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724584
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
(2-methylsulfanylphenyl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724285

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate?
The IUPAC name of ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate (CID 24724507) is ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate.
What is the SMILES notation for ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate?
The canonical SMILES for ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate is CCOC(=O)c1ccccc1C(=O)c1ccc(CN2CCSCC2)cc1.
What is the InChIKey of ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate?
The InChIKey is WZBXHPUVVQVIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-2-25-21(24)19-6-4-3-5-18(19)20(23)17-9-7-16(8-10-17)15-22-11-13-26-14-12-22/h3-10H,2,11-15H2,1H3.
What are the key properties of ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate?
ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate has a molecular weight of 369.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(thiomorpholin-4-ylmethyl)benzoyl]benzoate is sourced from PubChem (CID 24724507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).