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

C19H21NO4S — CID 7193491

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H21NO4S/c1-13(2)24-15-10-8-14(9-11-15)19(22)23-12-18(21)20-16-6-4-5-7-17(16)25-3/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyUQWPVUCFRRPQDV-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.99
Rot. Bonds7

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

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate (PubChem CID 7193491) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
PubChem CID7193491
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H21NO4S/c1-13(2)24-15-10-8-14(9-11-15)19(22)23-12-18(21)20-16-6-4-5-7-17(16)25-3/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyUQWPVUCFRRPQDV-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-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859755
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 2112543
[2-(2-benzoylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210429
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193460
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 4802665
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193277
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 42966092
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2662154
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905852
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate (CID 7193491) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate is CSc1ccccc1NC(=O)COC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
The InChIKey is UQWPVUCFRRPQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13(2)24-15-10-8-14(9-11-15)19(22)23-12-18(21)20-16-6-4-5-7-17(16)25-3/h4-11,13H,12H2,1-3H3,(H,20,21).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate?
[2-(2-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-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 7193491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).