[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C19H18N2O5S — CID 7603901

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1
InChIInChI=1S/C19H18N2O5S/c22-18(20-12-13-27-17-4-2-1-3-5-17)14-26-19(23)11-8-15-6-9-16(10-7-15)21(24)25/h1-11H,12-14H2,(H,20,22)/b11-8+
InChIKeyAXTNOLXRGOTCEI-DHZHZOJOSA-N
MW386.43 g/mol
LogP3.06
Rot. Bonds9

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7603901) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7603901
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1
InChIInChI=1S/C19H18N2O5S/c22-18(20-12-13-27-17-4-2-1-3-5-17)14-26-19(23)11-8-15-6-9-16(10-7-15)21(24)25/h1-11H,12-14H2,(H,20,22)/b11-8+
InChIKeyAXTNOLXRGOTCEI-DHZHZOJOSA-N
XLogP3.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 9113906
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
4-nitro-N-[3-oxo-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 9482968
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7603901) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is AXTNOLXRGOTCEI-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-18(20-12-13-27-17-4-2-1-3-5-17)14-26-19(23)11-8-15-6-9-16(10-7-15)21(24)25/h1-11H,12-14H2,(H,20,22)/b11-8+.
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 386.43 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7603901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).