ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate

C12H16N2O3S — CID 143042387

IUPACethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate
SMILESC=C(S/C=C(/C#N)C(=O)OCC)C(=O)N(C)CC
InChIInChI=1S/C12H16N2O3S/c1-5-14(4)11(15)9(3)18-8-10(7-13)12(16)17-6-2/h8H,3,5-6H2,1-2,4H3/b10-8-
InChIKeyIPCBQSJAVSQCDP-NTMALXAHSA-N
MW268.34 g/mol
LogP1.68
Rot. Bonds6

About ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate

ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate (PubChem CID 143042387) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate
PubChem CID143042387
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate
SMILESC=C(S/C=C(/C#N)C(=O)OCC)C(=O)N(C)CC
InChIInChI=1S/C12H16N2O3S/c1-5-14(4)11(15)9(3)18-8-10(7-13)12(16)17-6-2/h8H,3,5-6H2,1-2,4H3/b10-8-
InChIKeyIPCBQSJAVSQCDP-NTMALXAHSA-N
XLogP1.68
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid
CID 7832433

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate (CID 143042387) is ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate is C=C(S/C=C(/C#N)C(=O)OCC)C(=O)N(C)CC.
What is the InChIKey of ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate?
The InChIKey is IPCBQSJAVSQCDP-NTMALXAHSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-5-14(4)11(15)9(3)18-8-10(7-13)12(16)17-6-2/h8H,3,5-6H2,1-2,4H3/b10-8-.
What are the key properties of ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate?
ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate has a molecular weight of 268.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[3-[ethyl(methyl)amino]-3-oxoprop-1-en-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 143042387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).