5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine

C20H28N4OS2 — CID 142179969

IUPAC5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine
SMILESCC.CN.CSc1sc(C(=O)/C(C)=C/N(C)C)c(-c2cccnc2)c1C#N
InChIInChI=1S/C17H17N3OS2.C2H6.CH5N/c1-11(10-20(2)3)15(21)16-14(12-6-5-7-19-9-12)13(8-18)17(22-4)23-16;2*1-2/h5-7,9-10H,1-4H3;1-2H3;2H2,1H3/b11-10+;;
InChIKeyFGRZYWFWZYKCMV-BGNBUWATSA-N
MW404.61 g/mol
LogP4.65
Rot. Bonds5

About 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine

5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine (PubChem CID 142179969) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine.

Molecular Properties

Compound Name5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine
PubChem CID142179969
Molecular FormulaC20H28N4OS2
Molecular Weight404.61 g/mol
Exact Mass404.17
IUPAC Name5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine
SMILESCC.CN.CSc1sc(C(=O)/C(C)=C/N(C)C)c(-c2cccnc2)c1C#N
InChIInChI=1S/C17H17N3OS2.C2H6.CH5N/c1-11(10-20(2)3)15(21)16-14(12-6-5-7-19-9-12)13(8-18)17(22-4)23-16;2*1-2/h5-7,9-10H,1-4H3;1-2H3;2H2,1H3/b11-10+;;
InChIKeyFGRZYWFWZYKCMV-BGNBUWATSA-N
XLogP4.65
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile
CID 23544538
S-methyl N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)carbamothioate
CID 87085130
methyl 3-amino-5-methyl-4-pyridin-3-ylthiophene-2-carboxylate
CID 83971401
5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane
CID 142179976
3,5-dipyridin-3-ylpyridine-4-carbonitrile
CID 46316354
methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
CID 2819151
5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile
CID 14119765
3-(cyanoamino)-N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 73332470
5-acetyl-2-[2-(diethylamino)ethylsulfanyl]-4-phenylthiophene-3-carbonitrile
CID 14119774
1,2,5-trimethyl-4-pyridin-3-ylpyrrole-3-carbonitrile
CID 121495989
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 136795080

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine?
The IUPAC name of 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine (CID 142179969) is 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine.
What is the SMILES notation for 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine?
The canonical SMILES for 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine is CC.CN.CSc1sc(C(=O)/C(C)=C/N(C)C)c(-c2cccnc2)c1C#N.
What is the InChIKey of 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine?
The InChIKey is FGRZYWFWZYKCMV-BGNBUWATSA-N. The full InChI is InChI=1S/C17H17N3OS2.C2H6.CH5N/c1-11(10-20(2)3)15(21)16-14(12-6-5-7-19-9-12)13(8-18)17(22-4)23-16;2*1-2/h5-7,9-10H,1-4H3;1-2H3;2H2,1H3/b11-10+;;.
What are the key properties of 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine?
5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine has a molecular weight of 404.61 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine is sourced from PubChem (CID 142179969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).