[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate

C17H14N2O3S2 — CID 3968436

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=CC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C17H14N2O3S2/c1-23-14-5-2-12(3-6-14)4-7-16(21)22-11-15(20)19-17-13(10-18)8-9-24-17/h2-9H,11H2,1H3,(H,19,20)
InChIKeyFYNONCYDHWLKSB-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.54
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 3968436) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID3968436
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=CC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C17H14N2O3S2/c1-23-14-5-2-12(3-6-14)4-7-16(21)22-11-15(20)19-17-13(10-18)8-9-24-17/h2-9H,11H2,1H3,(H,19,20)
InChIKeyFYNONCYDHWLKSB-UHFFFAOYSA-N
XLogP3.54
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552471
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996560
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997092
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622977
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953278
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2518994
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4884135
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6217866
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8884344
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (CID 3968436) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(C=CC(=O)OCC(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is FYNONCYDHWLKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-23-14-5-2-12(3-6-14)4-7-16(21)22-11-15(20)19-17-13(10-18)8-9-24-17/h2-9H,11H2,1H3,(H,19,20).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 358.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 3968436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).