methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate

C18H26N2O5S — CID 119935715

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)CC1CSCCN1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H26N2O5S/c1-23-15-5-4-12(8-16(15)24-2)14(10-18(22)25-3)20-17(21)9-13-11-26-7-6-19-13/h4-5,8,13-14,19H,6-7,9-11H2,1-3H3,(H,20,21)
InChIKeyOLPJGIPCFWIWFA-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.52
Rot. Bonds8

About methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate (PubChem CID 119935715) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
PubChem CID119935715
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)CC1CSCCN1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H26N2O5S/c1-23-15-5-4-12(8-16(15)24-2)14(10-18(22)25-3)20-17(21)9-13-11-26-7-6-19-13/h4-5,8,13-14,19H,6-7,9-11H2,1-3H3,(H,20,21)
InChIKeyOLPJGIPCFWIWFA-UHFFFAOYSA-N
XLogP1.52
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate (CID 119935715) is methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate is COC(=O)CC(NC(=O)CC1CSCCN1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
The InChIKey is OLPJGIPCFWIWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-23-15-5-4-12(8-16(15)24-2)14(10-18(22)25-3)20-17(21)9-13-11-26-7-6-19-13/h4-5,8,13-14,19H,6-7,9-11H2,1-3H3,(H,20,21).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate has a molecular weight of 382.48 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate is sourced from PubChem (CID 119935715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).