2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile

C18H15NO2S2 — CID 137404219

IUPAC2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile
SMILESC=C(C=O)S/C=C(\C)COc1scc(-c2ccccc2)c1C#N
InChIInChI=1S/C18H15NO2S2/c1-13(11-22-14(2)9-20)10-21-18-16(8-19)17(12-23-18)15-6-4-3-5-7-15/h3-7,9,11-12H,2,10H2,1H3/b13-11+
InChIKeyCZWBAABFALWDLU-ACCUITESSA-N
MW341.46 g/mol
LogP5.02
Rot. Bonds7

About 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile

2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile (PubChem CID 137404219) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile
PubChem CID137404219
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile
SMILESC=C(C=O)S/C=C(\C)COc1scc(-c2ccccc2)c1C#N
InChIInChI=1S/C18H15NO2S2/c1-13(11-22-14(2)9-20)10-21-18-16(8-19)17(12-23-18)15-6-4-3-5-7-15/h3-7,9,11-12H,2,10H2,1H3/b13-11+
InChIKeyCZWBAABFALWDLU-ACCUITESSA-N
XLogP5.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methoxy]thiophene-3-carbonitrile
CID 137404206
4-phenyl-2-(thiophen-2-ylmethoxy)thiophene-3-carbonitrile
CID 137403570
2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile
CID 137380518
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile
CID 137380537
2-cyano-N-(3-cyano-4-phenylthiophen-2-yl)acetamide
CID 46731752
2-[[4-(aminomethyl)phenyl]methoxy]-4-(4-fluorophenyl)thiophene-3-carbonitrile
CID 168510314
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270987
2-(hydroxymethyl)-4-phenylpyridine-3-carbonitrile
CID 70704184
4-hydroxy-6-oxo-3-(4-prop-2-enoxyphenyl)-7H-thieno[2,3-b]pyridine-5-carbonitrile
CID 54689843
2-(2-methylprop-2-enylsulfanyl)-6-phenyl-4-thiophen-2-ylpyridine-3-carbonitrile
CID 681158
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305295

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile (CID 137404219) is 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile is C=C(C=O)S/C=C(\C)COc1scc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile?
The InChIKey is CZWBAABFALWDLU-ACCUITESSA-N. The full InChI is InChI=1S/C18H15NO2S2/c1-13(11-22-14(2)9-20)10-21-18-16(8-19)17(12-23-18)15-6-4-3-5-7-15/h3-7,9,11-12H,2,10H2,1H3/b13-11+.
What are the key properties of 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile?
2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile has a molecular weight of 341.46 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methyl-3-(3-oxoprop-1-en-2-ylsulfanyl)prop-2-enoxy]-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 137404219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).