[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C18H19NO4S — CID 7627154

IUPAC[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)NCCSCc1ccccc1
InChIInChI=1S/C18H19NO4S/c20-17(13-23-18(21)9-8-16-7-4-11-22-16)19-10-12-24-14-15-5-2-1-3-6-15/h1-9,11H,10,12-14H2,(H,19,20)/b9-8+
InChIKeyQCEKVTGOQBCPDJ-CMDGGOBGSA-N
MW345.42 g/mol
LogP2.89
Rot. Bonds9

About [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7627154) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7627154
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)NCCSCc1ccccc1
InChIInChI=1S/C18H19NO4S/c20-17(13-23-18(21)9-8-16-7-4-11-22-16)19-10-12-24-14-15-5-2-1-3-6-15/h1-9,11H,10,12-14H2,(H,19,20)/b9-8+
InChIKeyQCEKVTGOQBCPDJ-CMDGGOBGSA-N
XLogP2.89
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2429932
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010151
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7627760
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7628591
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2380128
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5146395
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010152
methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9010213
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852106
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3984156

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7627154) is [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccco1)NCCSCc1ccccc1.
What is the InChIKey of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is QCEKVTGOQBCPDJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-17(13-23-18(21)9-8-16-7-4-11-22-16)19-10-12-24-14-15-5-2-1-3-6-15/h1-9,11H,10,12-14H2,(H,19,20)/b9-8+.
What are the key properties of [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 345.42 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7627154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).