[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

C20H22N2O4S — CID 7354941

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CSc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H22N2O4S/c1-13-4-9-18(14(2)10-13)27-12-20(25)26-11-19(24)22-17-7-5-16(6-8-17)21-15(3)23/h4-10H,11-12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyCLXFQTYCQAYTAN-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.54
Rot. Bonds7

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 7354941) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID7354941
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CSc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H22N2O4S/c1-13-4-9-18(14(2)10-13)27-12-20(25)26-11-19(24)22-17-7-5-16(6-8-17)21-15(3)23/h4-10H,11-12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyCLXFQTYCQAYTAN-UHFFFAOYSA-N
XLogP3.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 7354941) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is CC(=O)Nc1ccc(NC(=O)COC(=O)CSc2ccc(C)cc2C)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is CLXFQTYCQAYTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-4-9-18(14(2)10-13)27-12-20(25)26-11-19(24)22-17-7-5-16(6-8-17)21-15(3)23/h4-10H,11-12H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 386.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7354941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).