[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C22H24N2O3S — CID 55319683

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(SC)cc2)c1C
InChIInChI=1S/C22H24N2O3S/c1-5-10-24-15(2)11-18(16(24)3)12-19(13-23)22(26)27-14-21(25)17-6-8-20(28-4)9-7-17/h6-9,11-12H,5,10,14H2,1-4H3/b19-12+
InChIKeyCBLYIGPRXDNICW-XDHOZWIPSA-N
MW396.51 g/mol
LogP4.57
Rot. Bonds8

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 55319683) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID55319683
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(SC)cc2)c1C
InChIInChI=1S/C22H24N2O3S/c1-5-10-24-15(2)11-18(16(24)3)12-19(13-23)22(26)27-14-21(25)17-6-8-20(28-4)9-7-17/h6-9,11-12H,5,10,14H2,1-4H3/b19-12+
InChIKeyCBLYIGPRXDNICW-XDHOZWIPSA-N
XLogP4.57
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18291726
phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 7837280
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7897938
(2-oxo-2-thiophen-2-ylethyl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819451
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569873
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 5126192
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4009598
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7628609

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 55319683) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(SC)cc2)c1C.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is CBLYIGPRXDNICW-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-5-10-24-15(2)11-18(16(24)3)12-19(13-23)22(26)27-14-21(25)17-6-8-20(28-4)9-7-17/h6-9,11-12H,5,10,14H2,1-4H3/b19-12+.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 396.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 55319683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).