ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate

C15H24N2O4S3 — CID 140906882

IUPACethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)SC(=S)S/C(=C\N(C)C)C(=O)OCC
InChIInChI=1S/C15H24N2O4S3/c1-7-20-13(18)11(9-16(3)4)23-15(22)24-12(10-17(5)6)14(19)21-8-2/h9-10H,7-8H2,1-6H3/b11-9-,12-10-
InChIKeyWNUFMEDBWAWOPX-HWAYABPNSA-N
MW392.57 g/mol
LogP2.67
Rot. Bonds8

About ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate

ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate (PubChem CID 140906882) has the molecular formula C15H24N2O4S3 and a molecular weight of 392.57 g/mol. Its IUPAC name is ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate
PubChem CID140906882
Molecular FormulaC15H24N2O4S3
Molecular Weight392.57 g/mol
Exact Mass392.09
IUPAC Nameethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)SC(=S)S/C(=C\N(C)C)C(=O)OCC
InChIInChI=1S/C15H24N2O4S3/c1-7-20-13(18)11(9-16(3)4)23-15(22)24-12(10-17(5)6)14(19)21-8-2/h9-10H,7-8H2,1-6H3/b11-9-,12-10-
InChIKeyWNUFMEDBWAWOPX-HWAYABPNSA-N
XLogP2.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl (E)-4-(dimethylamino)-3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxobut-3-enoate
CID 11846845
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
ethyl (Z)-3-(dimethylamino)-2-(2-methylidenehydrazinyl)prop-2-enoate
CID 166767336
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate
CID 87523307
ethyl 3-(dimethylamino)-2-(dimethylsulfamoyl)prop-2-enoate
CID 123281990
ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
CID 123925064
ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate
CID 54395864
ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
CID 150951259
ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate
CID 76641612
ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate (CID 140906882) is ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate is CCOC(=O)/C(=C/N(C)C)SC(=S)S/C(=C\N(C)C)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate?
The InChIKey is WNUFMEDBWAWOPX-HWAYABPNSA-N. The full InChI is InChI=1S/C15H24N2O4S3/c1-7-20-13(18)11(9-16(3)4)23-15(22)24-12(10-17(5)6)14(19)21-8-2/h9-10H,7-8H2,1-6H3/b11-9-,12-10-.
What are the key properties of ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate?
ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate has a molecular weight of 392.57 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(dimethylamino)-2-[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]sulfanylcarbothioylsulfanylprop-2-enoate is sourced from PubChem (CID 140906882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).