4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid

C15H17NO4S — CID 78979616

IUPAC4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C15H17NO4S/c1-20-12-5-2-11(3-6-12)4-7-14(17)16-8-9-21-10-13(16)15(18)19/h2-7,13H,8-10H2,1H3,(H,18,19)/b7-4+
InChIKeyTVENMQNYLVLCDW-QPJJXVBHSA-N
MW307.37 g/mol
LogP1.74
Rot. Bonds4

About 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid

4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid (PubChem CID 78979616) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
PubChem CID78979616
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C15H17NO4S/c1-20-12-5-2-11(3-6-12)4-7-14(17)16-8-9-21-10-13(16)15(18)19/h2-7,13H,8-10H2,1H3,(H,18,19)/b7-4+
InChIKeyTVENMQNYLVLCDW-QPJJXVBHSA-N
XLogP1.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979510
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359361
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979484
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
ethyl 4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]thiomorpholine-3-carboxylate
CID 18146580
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid (CID 78979616) is 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid is COc1ccc(/C=C/C(=O)N2CCSCC2C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is TVENMQNYLVLCDW-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-20-12-5-2-11(3-6-12)4-7-14(17)16-8-9-21-10-13(16)15(18)19/h2-7,13H,8-10H2,1H3,(H,18,19)/b7-4+.
What are the key properties of 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).