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

C14H17NO4S — CID 66236756

IUPAC4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCSc1ccc(C(=O)N(C)C2COCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-15(12-8-19-7-11(12)14(17)18)13(16)9-3-5-10(20-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3,(H,17,18)
InChIKeyYLOQWDZFSLPEIR-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.58
Rot. Bonds4

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

4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66236756) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID66236756
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCSc1ccc(C(=O)N(C)C2COCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-15(12-8-19-7-11(12)14(17)18)13(16)9-3-5-10(20-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3,(H,17,18)
InChIKeyYLOQWDZFSLPEIR-UHFFFAOYSA-N
XLogP1.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid (CID 66236756) is 4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid is CSc1ccc(C(=O)N(C)C2COCC2C(=O)O)cc1.
What is the InChIKey of 4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is YLOQWDZFSLPEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-15(12-8-19-7-11(12)14(17)18)13(16)9-3-5-10(20-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).