2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid

C18H23NO4S — CID 120686600

IUPAC2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C18H23NO4S/c1-12-3-4-13(2)15(9-12)16(20)5-6-17(21)19-7-8-24-11-14(19)10-18(22)23/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,22,23)
InChIKeyBPXJUXLHINVPAL-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.69
Rot. Bonds6

About 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120686600) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID120686600
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C18H23NO4S/c1-12-3-4-13(2)15(9-12)16(20)5-6-17(21)19-7-8-24-11-14(19)10-18(22)23/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,22,23)
InChIKeyBPXJUXLHINVPAL-UHFFFAOYSA-N
XLogP2.69
TPSA74.68 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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid
CID 119210682
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-[2-(3,4-dimethylphenoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210474
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650462
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323
2-[4-[3-[(2-phenylacetyl)amino]propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210347
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid (CID 120686600) is 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid is Cc1ccc(C)c(C(=O)CCC(=O)N2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is BPXJUXLHINVPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-12-3-4-13(2)15(9-12)16(20)5-6-17(21)19-7-8-24-11-14(19)10-18(22)23/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 349.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120686600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).