3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid

C15H17NO4S — CID 76914780

IUPAC3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid
SMILESCOc1ccc(C=CC(=O)NC2(C(=O)O)CCSC2)cc1
InChIInChI=1S/C15H17NO4S/c1-20-12-5-2-11(3-6-12)4-7-13(17)16-15(14(18)19)8-9-21-10-15/h2-7H,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeySWSYDKUTSQQWGT-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.78
Rot. Bonds5

About 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid

3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid (PubChem CID 76914780) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid
PubChem CID76914780
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid
SMILESCOc1ccc(C=CC(=O)NC2(C(=O)O)CCSC2)cc1
InChIInChI=1S/C15H17NO4S/c1-20-12-5-2-11(3-6-12)4-7-13(17)16-15(14(18)19)8-9-21-10-15/h2-7H,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeySWSYDKUTSQQWGT-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(hydroxymethyl)cyclobutyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 115878144
(E)-3-(4-methoxyphenyl)-N-(1-phenylcyclobutyl)prop-2-enamide
CID 25470093
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
3-methoxy-5-(4-methoxyphenyl)penta-2,4-dienoic acid
CID 71336334
1-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 115343519
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
methyl 4-[3-[[1-(4-methoxyphenyl)cyclopentyl]amino]-3-oxoprop-1-enyl]benzoate
CID 72685520
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
CID 69129935
CID 69129935

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid (CID 76914780) is 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid is COc1ccc(C=CC(=O)NC2(C(=O)O)CCSC2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid?
The InChIKey is SWSYDKUTSQQWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-20-12-5-2-11(3-6-12)4-7-13(17)16-15(14(18)19)8-9-21-10-15/h2-7H,8-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid?
3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid is sourced from PubChem (CID 76914780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).