ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate

C17H22N2O3S — CID 13438836

IUPACethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C(=S)N1CCOCC1)c1ccccc1
InChIInChI=1S/C17H22N2O3S/c1-2-22-16(20)13-18-12-15(14-6-4-3-5-7-14)17(23)19-8-10-21-11-9-19/h3-7,12,18H,2,8-11,13H2,1H3/b15-12+
InChIKeyXPNWGODODHIFLO-NTCAYCPXSA-N
MW334.44 g/mol
LogP1.84
Rot. Bonds6

About ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate

ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate (PubChem CID 13438836) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate
PubChem CID13438836
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C(=S)N1CCOCC1)c1ccccc1
InChIInChI=1S/C17H22N2O3S/c1-2-22-16(20)13-18-12-15(14-6-4-3-5-7-14)17(23)19-8-10-21-11-9-19/h3-7,12,18H,2,8-11,13H2,1H3/b15-12+
InChIKeyXPNWGODODHIFLO-NTCAYCPXSA-N
XLogP1.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-morpholin-4-yl-3-sulfanylidenepropanoate
CID 131855286
ethyl 2-[[(E)-3-amino-3-phenyl-2-piperazin-1-ylprop-1-enyl]amino]acetate
CID 143573583
(Z)-2-(4-methylphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione
CID 87662755
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097
ethyl 2-(2,3-diphenylprop-2-enoylamino)acetate
CID 4270908
ethyl 4-morpholin-4-yl-4-sulfanylidenebutanoate
CID 102474197
N-[(Z)-1-diethoxyphosphoryl-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6104632
2-(4-methoxyphenyl)-1,3-dimorpholin-4-ylprop-2-ene-1-thione
CID 51682770
ethyl N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]carbamate
CID 110286950
2-morpholin-4-yl-1-(4-phenylphenyl)-2-sulfanylideneethanone
CID 130430007
ethyl 2-[[4-[1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]piperidine-1-carbonyl]amino]acetate
CID 24733826
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate (CID 13438836) is ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate is CCOC(=O)CN/C=C(/C(=S)N1CCOCC1)c1ccccc1.
What is the InChIKey of ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate?
The InChIKey is XPNWGODODHIFLO-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-2-22-16(20)13-18-12-15(14-6-4-3-5-7-14)17(23)19-8-10-21-11-9-19/h3-7,12,18H,2,8-11,13H2,1H3/b15-12+.
What are the key properties of ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate?
ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate has a molecular weight of 334.44 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-morpholin-4-yl-2-phenyl-3-sulfanylideneprop-1-enyl]amino]acetate is sourced from PubChem (CID 13438836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).