methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate

C17H23NO6S — CID 9084244

IUPACmethyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)c(OC)c2OC)CCS1
InChIInChI=1S/C17H23NO6S/c1-21-12-6-5-11(15(22-2)16(12)23-3)9-14(19)18-7-8-25-13(10-18)17(20)24-4/h5-6,13H,7-10H2,1-4H3/t13-/m0/s1
InChIKeyKFMUWYMQZJYIBL-ZDUSSCGKSA-N
MW369.44 g/mol
LogP1.37
Rot. Bonds6

About methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate (PubChem CID 9084244) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate
PubChem CID9084244
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)c(OC)c2OC)CCS1
InChIInChI=1S/C17H23NO6S/c1-21-12-6-5-11(15(22-2)16(12)23-3)9-14(19)18-7-8-25-13(10-18)17(20)24-4/h5-6,13H,7-10H2,1-4H3/t13-/m0/s1
InChIKeyKFMUWYMQZJYIBL-ZDUSSCGKSA-N
XLogP1.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate 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

[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(2S)-2-methoxycarbonylthiomorpholin-4-yl]-2-oxoethyl]azanium
CID 8636886
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 8867499
1-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 46100107
methyl 4-[(4-methylphenyl)carbamoyl]thiomorpholine-2-carboxylate
CID 4798571
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9182130
methyl (2R)-4-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]thiomorpholine-2-carboxylate
CID 9289141
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119542324
methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate
CID 9125643
methyl (2R)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate
CID 9125645
methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate
CID 8595552
methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982334

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate (CID 9084244) is methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)c(OC)c2OC)CCS1.
What is the InChIKey of methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate?
The InChIKey is KFMUWYMQZJYIBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-21-12-6-5-11(15(22-2)16(12)23-3)9-14(19)18-7-8-25-13(10-18)17(20)24-4/h5-6,13H,7-10H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9084244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).