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

C18H23NO4S — CID 119210824

IUPAC2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)=CCOc1cccc(C(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C18H23NO4S/c1-13(2)6-8-23-16-5-3-4-14(10-16)18(22)19-7-9-24-12-15(19)11-17(20)21/h3-6,10,15H,7-9,11-12H2,1-2H3,(H,20,21)
InChIKeyNTXJKQDIADOYGT-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.06
Rot. Bonds6

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

2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210824) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210824
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)=CCOc1cccc(C(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C18H23NO4S/c1-13(2)6-8-23-16-5-3-4-14(10-16)18(22)19-7-9-24-12-15(19)11-17(20)21/h3-6,10,15H,7-9,11-12H2,1-2H3,(H,20,21)
InChIKeyNTXJKQDIADOYGT-UHFFFAOYSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid
CID 119178622
2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210179
2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520688
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[3-(3-methylsulfonylthiomorpholine-4-carbonyl)phenoxy]acetic acid
CID 119186354
2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210899
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid (CID 119210824) is 2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid is CC(C)=CCOc1cccc(C(=O)N2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is NTXJKQDIADOYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-13(2)6-8-23-16-5-3-4-14(10-16)18(22)19-7-9-24-12-15(19)11-17(20)21/h3-6,10,15H,7-9,11-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 349.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).