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

C18H27ClN2O5S — CID 119935714

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)CC1CSCCN1)c1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C18H26N2O5S.ClH/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);1H
InChIKeyBNGYTRYNYOXDSH-UHFFFAOYSA-N
MW418.94 g/mol
LogP1.94
Rot. Bonds8

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

methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride (PubChem CID 119935714) has the molecular formula C18H27ClN2O5S and a molecular weight of 418.94 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride
PubChem CID119935714
Molecular FormulaC18H27ClN2O5S
Molecular Weight418.94 g/mol
Exact Mass418.13
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)CC1CSCCN1)c1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C18H26N2O5S.ClH/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);1H
InChIKeyBNGYTRYNYOXDSH-UHFFFAOYSA-N
XLogP1.94
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119935715
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935675
N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]-2-thiomorpholin-3-ylacetamide
CID 119937248
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66421239
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119936763
methyl 3-[(2-thiomorpholin-3-ylacetyl)amino]butanoate;hydrochloride
CID 119935716
dimethyl 2-[(2-thiomorpholin-3-ylacetyl)amino]butanedioate
CID 119938524
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119695137
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938870
N-[1-(4-chlorophenyl)propyl]-2-thiomorpholin-3-ylacetamide
CID 66421232
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66422032
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide
CID 119935760

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride (CID 119935714) is methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride is COC(=O)CC(NC(=O)CC1CSCCN1)c1ccc(OC)c(OC)c1.Cl.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride?
The InChIKey is BNGYTRYNYOXDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S.ClH/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);1H.
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride?
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride has a molecular weight of 418.94 g/mol, XLogP of 1.94, 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;hydrochloride is sourced from PubChem (CID 119935714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).