[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C19H25NO3S — CID 6213360

IUPAC[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C19H25NO3S/c1-24-17-11-8-15(9-12-17)10-13-19(22)23-14-18(21)20-16-6-4-2-3-5-7-16/h8-13,16H,2-7,14H2,1H3,(H,20,21)/b13-10+
InChIKeyIMKRMZIOGWCENT-JLHYYAGUSA-N
MW347.48 g/mol
LogP3.80
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 6213360) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID6213360
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C19H25NO3S/c1-24-17-11-8-15(9-12-17)10-13-19(22)23-14-18(21)20-16-6-4-2-3-5-7-16/h8-13,16H,2-7,14H2,1H3,(H,20,21)/b13-10+
InChIKeyIMKRMZIOGWCENT-JLHYYAGUSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.80
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

2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2400868
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
2-(cyclohexylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2509328
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2525653
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25163664
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2364074
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6212500
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213461
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 6219683

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 6213360) is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is IMKRMZIOGWCENT-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-24-17-11-8-15(9-12-17)10-13-19(22)23-14-18(21)20-16-6-4-2-3-5-7-16/h8-13,16H,2-7,14H2,1H3,(H,20,21)/b13-10+.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 347.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 6213360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).