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

C15H19NO4S — CID 66248007

IUPAC4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1ccccc1SC)C1COCC1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-3-16(12-9-20-8-11(12)15(18)19)14(17)10-6-4-5-7-13(10)21-2/h4-7,11-12H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyZVHQEQKSZKGVLA-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.97
Rot. Bonds5

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

4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66248007) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID66248007
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)c1ccccc1SC)C1COCC1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-3-16(12-9-20-8-11(12)15(18)19)14(17)10-6-4-5-7-13(10)21-2/h4-7,11-12H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyZVHQEQKSZKGVLA-UHFFFAOYSA-N
XLogP1.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl-(2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66245238
4-[(2,3-dimethylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66246027
4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107949307
4-[(2-iodobenzoyl)-propylamino]oxolane-3-carboxylic acid
CID 66253206
4-[(2,4-dichlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245241
4-[ethyl(thiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66247016
4-[(5-chloro-2-methylbenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872052
4-[(3,4-dihydroxybenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107728145
4-[ethyl-(4-methoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 66245647
4-[ethyl-[(2-fluorophenyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66246238
4-[(3-chloro-4-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 82872449
N-ethyl-2-methylsulfanyl-N-pyrrolidin-3-ylbenzamide
CID 79217551

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid (CID 66248007) is 4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid is CCN(C(=O)c1ccccc1SC)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is ZVHQEQKSZKGVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-16(12-9-20-8-11(12)15(18)19)14(17)10-6-4-5-7-13(10)21-2/h4-7,11-12H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid?
4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66248007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).