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

C20H21NO4S — CID 119210082

IUPAC2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4S/c22-19(23)12-17-14-26-11-10-21(17)20(24)16-6-8-18(9-7-16)25-13-15-4-2-1-3-5-15/h1-9,17H,10-14H2,(H,22,23)
InChIKeyMDNYLNDVNQYNLI-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.30
Rot. Bonds6

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

2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210082) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210082
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4S/c22-19(23)12-17-14-26-11-10-21(17)20(24)16-6-8-18(9-7-16)25-13-15-4-2-1-3-5-15/h1-9,17H,10-14H2,(H,22,23)
InChIKeyMDNYLNDVNQYNLI-UHFFFAOYSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210179
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210708
2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520635
2-[(3R)-4-[4-(phenoxymethyl)benzoyl]morpholin-3-yl]acetic acid
CID 129469768
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
[(2R)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-phenylphenyl)methanone
CID 93114995
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid (CID 119210082) is 2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is MDNYLNDVNQYNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c22-19(23)12-17-14-26-11-10-21(17)20(24)16-6-8-18(9-7-16)25-13-15-4-2-1-3-5-15/h1-9,17H,10-14H2,(H,22,23).
What are the key properties of 2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 371.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).