(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile

C13H14N2OS2 — CID 2820084

IUPAC(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)/C(=C/N(C)C)CC2
InChIInChI=1S/C13H14N2OS2/c1-15(2)7-8-4-5-9-10(6-14)18-13(17-3)11(9)12(8)16/h7H,4-5H2,1-3H3/b8-7+
InChIKeyGIFAZRRZQXFAEN-BQYQJAHWSA-N
MW278.40 g/mol
LogP2.92
Rot. Bonds2

About (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile

(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2820084) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2820084
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)/C(=C/N(C)C)CC2
InChIInChI=1S/C13H14N2OS2/c1-15(2)7-8-4-5-9-10(6-14)18-13(17-3)11(9)12(8)16/h7H,4-5H2,1-3H3/b8-7+
InChIKeyGIFAZRRZQXFAEN-BQYQJAHWSA-N
XLogP2.92
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_C(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one
CID 2820244
Thiophene-2-carbonitrile, 3-methyl-4-(3-dimethylamino-1-oxo-2-propenyl)-5-methylthio-
CID 5363061
Benzo[c]thiophen-4(5H)-one, 5-[(dimethylamino)methylene]-6,7-dihydro-3-(methylthio)-
CID 3793632
3-(Methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
CID 2778759
5-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
CID 5715770
3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820082
4-(3-Dimethylamino-acryloyl)-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
CID 536048
7,7-Dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbonitrile
CID 21184502
4-cyclohexyl-5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanylthiophene-3-carbonitrile
CID 58679856
(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one
CID 59262648
4-Cyclohexyl-5-(3-dimethylamino-2-methyl-acryloyl)-2-methylsulfanyl-thiophene-3-carbonitrile
CID 69555274
(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane
CID 91370759

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2820084) is (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile is CSc1sc(C#N)c2c1C(=O)/C(=C/N(C)C)CC2.
What is the InChIKey of (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is GIFAZRRZQXFAEN-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-15(2)7-8-4-5-9-10(6-14)18-13(17-3)11(9)12(8)16/h7H,4-5H2,1-3H3/b8-7+.
What are the key properties of (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile?
(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 278.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).