[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C13H14N2O3S — CID 7549951

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1ccsc1
InChIInChI=1S/C13H14N2O3S/c1-15(7-2-6-14)12(16)9-18-13(17)4-3-11-5-8-19-10-11/h3-5,8,10H,2,7,9H2,1H3/b4-3+
InChIKeyGANMRTPMJBCDDS-ONEGZZNKSA-N
MW278.33 g/mol
LogP1.68
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7549951) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7549951
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1ccsc1
InChIInChI=1S/C13H14N2O3S/c1-15(7-2-6-14)12(16)9-18-13(17)4-3-11-5-8-19-10-11/h3-5,8,10H,2,7,9H2,1H3/b4-3+
InChIKeyGANMRTPMJBCDDS-ONEGZZNKSA-N
XLogP1.68
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808427
(dimethylamino)methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 122223999
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9010237
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 71953624
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200352
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885416
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549949
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 30398230
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18205626
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
CID 7229331

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7549951) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is CN(CCC#N)C(=O)COC(=O)/C=C/c1ccsc1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is GANMRTPMJBCDDS-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15(7-2-6-14)12(16)9-18-13(17)4-3-11-5-8-19-10-11/h3-5,8,10H,2,7,9H2,1H3/b4-3+.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 278.33 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 [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7549951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).