[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate

C19H21NO4S — CID 7210510

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C19H21NO4S/c1-13(2)24-16-9-7-14(8-10-16)19(22)23-12-18(21)20-15-5-4-6-17(11-15)25-3/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyQMAIHZXQQZWCTB-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.99
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate (PubChem CID 7210510) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
PubChem CID7210510
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C19H21NO4S/c1-13(2)24-16-9-7-14(8-10-16)19(22)23-12-18(21)20-15-5-4-6-17(11-15)25-3/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyQMAIHZXQQZWCTB-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210874
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 7193300
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193491
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 4802665
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429620
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
2-(4-acetylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 2709986

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate (CID 7210510) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate is CSc1cccc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The InChIKey is QMAIHZXQQZWCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13(2)24-16-9-7-14(8-10-16)19(22)23-12-18(21)20-15-5-4-6-17(11-15)25-3/h4-11,13H,12H2,1-3H3,(H,20,21).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate has a molecular weight of 359.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 7210510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).