[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate

C20H27N3O5S — CID 8520676

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
SMILESCOc1cc(C)c(CSCC(=O)OCC(=O)Nc2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C20H27N3O5S/c1-12-7-16(26-5)17(27-6)8-15(12)10-29-11-19(25)28-9-18(24)21-20-13(2)22-23(4)14(20)3/h7-8H,9-11H2,1-6H3,(H,21,24)
InChIKeyMKMIAAACSFUHTO-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.78
Rot. Bonds9

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate (PubChem CID 8520676) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
PubChem CID8520676
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
SMILESCOc1cc(C)c(CSCC(=O)OCC(=O)Nc2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C20H27N3O5S/c1-12-7-16(26-5)17(27-6)8-15(12)10-29-11-19(25)28-9-18(24)21-20-13(2)22-23(4)14(20)3/h7-8H,9-11H2,1-6H3,(H,21,24)
InChIKeyMKMIAAACSFUHTO-UHFFFAOYSA-N
XLogP2.78
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate with MolForge

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Related Compounds

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(4-methoxyphenyl)acetate
CID 7699065
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8641161
2-(2-methoxy-4-methylphenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354234
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-phenylacetate
CID 7697898
2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60717287
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 5-chloro-2-methoxybenzoate
CID 7715367
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(2-methylphenoxy)propanoate
CID 7703650
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-naphthalen-1-ylacetate
CID 9412783
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-thiophen-2-ylacetate
CID 7696466
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate
CID 7696267
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8643396
2-(2-methoxyethoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 103606715

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate (CID 8520676) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate is COc1cc(C)c(CSCC(=O)OCC(=O)Nc2c(C)nn(C)c2C)cc1OC.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The InChIKey is MKMIAAACSFUHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-12-7-16(26-5)17(27-6)8-15(12)10-29-11-19(25)28-9-18(24)21-20-13(2)22-23(4)14(20)3/h7-8H,9-11H2,1-6H3,(H,21,24).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate has a molecular weight of 421.52 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 8520676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).