3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid

C15H19NO4S — CID 66255670

IUPAC3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCSc1ccc(C)c(C(=O)NC2COCC2(C)C(=O)O)c1
InChIInChI=1S/C15H19NO4S/c1-9-4-5-10(21-3)6-11(9)13(17)16-12-7-20-8-15(12,2)14(18)19/h4-6,12H,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFBRYVMFITVJUBM-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.94
Rot. Bonds4

About 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid

3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66255670) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID66255670
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCSc1ccc(C)c(C(=O)NC2COCC2(C)C(=O)O)c1
InChIInChI=1S/C15H19NO4S/c1-9-4-5-10(21-3)6-11(9)13(17)16-12-7-20-8-15(12,2)14(18)19/h4-6,12H,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFBRYVMFITVJUBM-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66256255
4-[(3-bromo-4-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81472353
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 107675005
4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66255664
4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66255482
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
4-[(5-fluoropyridine-3-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 104785636
4-(1H-indole-7-carbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66254894
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427
4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81323538
4-[(2,4-dimethylphenyl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66248181
4-[(5-fluoropyridine-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 104638322

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid (CID 66255670) is 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid is CSc1ccc(C)c(C(=O)NC2COCC2(C)C(=O)O)c1.
What is the InChIKey of 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is FBRYVMFITVJUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9-4-5-10(21-3)6-11(9)13(17)16-12-7-20-8-15(12,2)14(18)19/h4-6,12H,7-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-5-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66255670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).