[2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C22H24N2O5S — CID 16502284

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C22H24N2O5S/c1-28-17-8-6-7-16(13-17)23-20(25)14-29-22(27)18-9-2-3-10-19(18)30-15-21(26)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,23,25)
InChIKeyRIZMPTZFABHKNU-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.21
Rot. Bonds8

About [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 16502284) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID16502284
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCOc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C22H24N2O5S/c1-28-17-8-6-7-16(13-17)23-20(25)14-29-22(27)18-9-2-3-10-19(18)30-15-21(26)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,23,25)
InChIKeyRIZMPTZFABHKNU-UHFFFAOYSA-N
XLogP3.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 16502284) is [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is COc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is RIZMPTZFABHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-28-17-8-6-7-16(13-17)23-20(25)14-29-22(27)18-9-2-3-10-19(18)30-15-21(26)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,23,25).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 428.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 16502284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).