2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid

C15H17F2NO5S — CID 119210151

IUPAC2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCSCC2CC(=O)O)cc1OC(F)F
InChIInChI=1S/C15H17F2NO5S/c1-22-11-3-2-9(6-12(11)23-15(16)17)14(21)18-4-5-24-8-10(18)7-13(19)20/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,19,20)
InChIKeyQOEIOANUGUSMOD-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.33
Rot. Bonds6

About 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210151) has the molecular formula C15H17F2NO5S and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210151
Molecular FormulaC15H17F2NO5S
Molecular Weight361.37 g/mol
Exact Mass361.08
IUPAC Name2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCSCC2CC(=O)O)cc1OC(F)F
InChIInChI=1S/C15H17F2NO5S/c1-22-11-3-2-9(6-12(11)23-15(16)17)14(21)18-4-5-24-8-10(18)7-13(19)20/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,19,20)
InChIKeyQOEIOANUGUSMOD-UHFFFAOYSA-N
XLogP2.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210789
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210980
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119632145
2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520600
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210624
2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520688
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid (CID 119210151) is 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid is COc1ccc(C(=O)N2CCSCC2CC(=O)O)cc1OC(F)F.
What is the InChIKey of 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is QOEIOANUGUSMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO5S/c1-22-11-3-2-9(6-12(11)23-15(16)17)14(21)18-4-5-24-8-10(18)7-13(19)20/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 361.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).