[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate

C22H22N2O7S — CID 18893692

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2SC2CC(=O)N(C)C2=O)c(OC)c1
InChIInChI=1S/C22H22N2O7S/c1-24-20(26)11-18(21(24)27)32-17-7-5-4-6-14(17)22(28)31-12-19(25)23-15-9-8-13(29-2)10-16(15)30-3/h4-10,18H,11-12H2,1-3H3,(H,23,25)
InChIKeyDDPNQHNWIDGXSI-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.35
Rot. Bonds8

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate (PubChem CID 18893692) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
PubChem CID18893692
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2SC2CC(=O)N(C)C2=O)c(OC)c1
InChIInChI=1S/C22H22N2O7S/c1-24-20(26)11-18(21(24)27)32-17-7-5-4-6-14(17)22(28)31-12-19(25)23-15-9-8-13(29-2)10-16(15)30-3/h4-10,18H,11-12H2,1-3H3,(H,23,25)
InChIKeyDDPNQHNWIDGXSI-UHFFFAOYSA-N
XLogP2.35
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893694
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893675
[2-(2-bromoanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893659
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893671
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893657
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893673
[2-(4-butoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893709
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8983616
2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid
CID 18893723
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893699
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596368
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2605697

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate (CID 18893692) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate is COc1ccc(NC(=O)COC(=O)c2ccccc2SC2CC(=O)N(C)C2=O)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The InChIKey is DDPNQHNWIDGXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-24-20(26)11-18(21(24)27)32-17-7-5-4-6-14(17)22(28)31-12-19(25)23-15-9-8-13(29-2)10-16(15)30-3/h4-10,18H,11-12H2,1-3H3,(H,23,25).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate has a molecular weight of 458.49 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate is sourced from PubChem (CID 18893692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).