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

C15H17NO3S — CID 2525653

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C15H17NO3S/c1-20-13-7-2-11(3-8-13)4-9-15(18)19-10-14(17)16-12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3,(H,16,17)/b9-4+
InChIKeyDRVORALGRWOXTL-RUDMXATFSA-N
MW291.37 g/mol
LogP2.24
Rot. Bonds6

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

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 2525653) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID2525653
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C15H17NO3S/c1-20-13-7-2-11(3-8-13)4-9-15(18)19-10-14(17)16-12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3,(H,16,17)/b9-4+
InChIKeyDRVORALGRWOXTL-RUDMXATFSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.24
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-[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-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509204
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213461
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2397950
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2525676
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6148544
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6151097
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213360
[2-(Cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24979609
(2-amino-2-oxoethyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2469404

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 2525653) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)cc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is DRVORALGRWOXTL-RUDMXATFSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-20-13-7-2-11(3-8-13)4-9-15(18)19-10-14(17)16-12-5-6-12/h2-4,7-9,12H,5-6,10H2,1H3,(H,16,17)/b9-4+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 291.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 2525653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).