methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate

C17H22ClNO5S — CID 20553162

IUPACmethyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate
SMILESCOCC(=O)SCC(=O)N(c1c(C)ccc(Cl)c1C)C(C)C(=O)OC
InChIInChI=1S/C17H22ClNO5S/c1-10-6-7-13(18)11(2)16(10)19(12(3)17(22)24-5)14(20)9-25-15(21)8-23-4/h6-7,12H,8-9H2,1-5H3
InChIKeyBUYOTOHVFUFWIC-UHFFFAOYSA-N
MW387.89 g/mol
LogP2.76
Rot. Bonds7

About methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate

methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate (PubChem CID 20553162) has the molecular formula C17H22ClNO5S and a molecular weight of 387.89 g/mol. Its IUPAC name is methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate
PubChem CID20553162
Molecular FormulaC17H22ClNO5S
Molecular Weight387.89 g/mol
Exact Mass387.09
IUPAC Namemethyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate
SMILESCOCC(=O)SCC(=O)N(c1c(C)ccc(Cl)c1C)C(C)C(=O)OC
InChIInChI=1S/C17H22ClNO5S/c1-10-6-7-13(18)11(2)16(10)19(12(3)17(22)24-5)14(20)9-25-15(21)8-23-4/h6-7,12H,8-9H2,1-5H3
InChIKeyBUYOTOHVFUFWIC-UHFFFAOYSA-N
XLogP2.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate (CID 20553162) is methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate is COCC(=O)SCC(=O)N(c1c(C)ccc(Cl)c1C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate?
The InChIKey is BUYOTOHVFUFWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO5S/c1-10-6-7-13(18)11(2)16(10)19(12(3)17(22)24-5)14(20)9-25-15(21)8-23-4/h6-7,12H,8-9H2,1-5H3.
What are the key properties of methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate?
methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate has a molecular weight of 387.89 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 20553162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).