3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid

C14H17NO4S — CID 66256255

IUPAC3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCSc1ccc(C(=O)NC2COCC2(C)C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-14(13(17)18)8-19-7-11(14)15-12(16)9-3-5-10(20-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyITKSPUBUXATEJB-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.63
Rot. Bonds4

About 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid

3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66256255) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID66256255
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCSc1ccc(C(=O)NC2COCC2(C)C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-14(13(17)18)8-19-7-11(14)15-12(16)9-3-5-10(20-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyITKSPUBUXATEJB-UHFFFAOYSA-N
XLogP1.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid (CID 66256255) is 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid is CSc1ccc(C(=O)NC2COCC2(C)C(=O)O)cc1.
What is the InChIKey of 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is ITKSPUBUXATEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-14(13(17)18)8-19-7-11(14)15-12(16)9-3-5-10(20-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66256255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).