[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate

C17H16N2O3S2 — CID 4544599

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)C(=Cc1cccs1)c1cccs1
InChIInChI=1S/C17H16N2O3S2/c1-19(8-4-7-18)16(20)12-22-17(21)14(15-6-3-10-24-15)11-13-5-2-9-23-13/h2-3,5-6,9-11H,4,8,12H2,1H3
InChIKeyWMHJDISEUZIHPB-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.27
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 4544599) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
PubChem CID4544599
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)C(=Cc1cccs1)c1cccs1
InChIInChI=1S/C17H16N2O3S2/c1-19(8-4-7-18)16(20)12-22-17(21)14(15-6-3-10-24-15)11-13-5-2-9-23-13/h2-3,5-6,9-11H,4,8,12H2,1H3
InChIKeyWMHJDISEUZIHPB-UHFFFAOYSA-N
XLogP3.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 2431516
[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132
[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8023779
N-(2-cyanoethyl)-N-methyl-4,7-dioxo-7-thiophen-2-ylheptanamide
CID 60609811
(2-oxo-2-piperidin-1-ylethyl) (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363001
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938650
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3505417
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 7416869
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
CID 7229331
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
[2-[benzyl(methyl)amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660735
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819427

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate (CID 4544599) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate is CN(CCC#N)C(=O)COC(=O)C(=Cc1cccs1)c1cccs1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is WMHJDISEUZIHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-19(8-4-7-18)16(20)12-22-17(21)14(15-6-3-10-24-15)11-13-5-2-9-23-13/h2-3,5-6,9-11H,4,8,12H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 360.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 4544599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).