4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile

C18H24N2OS2 — CID 58679856

IUPAC4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(C(=O)/C(C)=C/N(C)C)c(C2CCCCC2)c1C#N
InChIInChI=1S/C18H24N2OS2/c1-12(11-20(2)3)16(21)17-15(13-8-6-5-7-9-13)14(10-19)18(22-4)23-17/h11,13H,5-9H2,1-4H3/b12-11+
InChIKeyGRJPCXRQSZGKIL-VAWYXSNFSA-N
MW348.54 g/mol
LogP5.04
Rot. Bonds5

About 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile

4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 58679856) has the molecular formula C18H24N2OS2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID58679856
Molecular FormulaC18H24N2OS2
Molecular Weight348.54 g/mol
Exact Mass348.13
IUPAC Name4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(C(=O)/C(C)=C/N(C)C)c(C2CCCCC2)c1C#N
InChIInChI=1S/C18H24N2OS2/c1-12(11-20(2)3)16(21)17-15(13-8-6-5-7-9-13)14(10-19)18(22-4)23-17/h11,13H,5-9H2,1-4H3/b12-11+
InChIKeyGRJPCXRQSZGKIL-VAWYXSNFSA-N
XLogP5.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.54
LogP ≤ 55.04
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

Thiophene-2-carbonitrile, 3-methyl-4-(3-dimethylamino-1-oxo-2-propenyl)-5-methylthio-
CID 5363061
5-[3-(Dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile
CID 2821088
5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile
CID 5715780
5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
CID 5715770
Cyto5F7
CID 2820084
4-(3-Dimethylamino-acryloyl)-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
CID 536048
5-Acetyl-2-[2-(diethylamino)ethylsulfanyl]-4-phenylthiophene-3-carbonitrile
CID 14119774
5-Acetyl-4-cyclohexyl-2-methylsulfanyl-thiophene-3-carbonitrile
CID 22019043
4-Cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile
CID 23544477
5-Acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile
CID 59108438
4-Cyclohexyl-5-(3-dimethylamino-2-methyl-acryloyl)-2-methylsulfanyl-thiophene-3-carbonitrile
CID 69555274
(E)-3-(dimethylamino)-1-[3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]prop-2-en-1-one
CID 141863209

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile (CID 58679856) is 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(C(=O)/C(C)=C/N(C)C)c(C2CCCCC2)c1C#N.
What is the InChIKey of 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is GRJPCXRQSZGKIL-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H24N2OS2/c1-12(11-20(2)3)16(21)17-15(13-8-6-5-7-9-13)14(10-19)18(22-4)23-17/h11,13H,5-9H2,1-4H3/b12-11+.
What are the key properties of 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile?
4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 348.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 58679856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).