(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane

C13H19NOS — CID 91370759

IUPAC(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane
SMILESCC.CN(C)/C=C1\CCc2cscc2C1=O
InChIInChI=1S/C11H13NOS.C2H6/c1-12(2)5-8-3-4-9-6-14-7-10(9)11(8)13;1-2/h5-7H,3-4H2,1-2H3;1-2H3/b8-5+;
InChIKeyBCPMGJHBBOYHAN-HAAWTFQLSA-N
MW237.37 g/mol
LogP3.35
Rot. Bonds1

About (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane

(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane (PubChem CID 91370759) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane.

Molecular Properties

Compound Name(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane
PubChem CID91370759
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane
SMILESCC.CN(C)/C=C1\CCc2cscc2C1=O
InChIInChI=1S/C11H13NOS.C2H6/c1-12(2)5-8-3-4-9-6-14-7-10(9)11(8)13;1-2/h5-7H,3-4H2,1-2H3;1-2H3/b8-5+;
InChIKeyBCPMGJHBBOYHAN-HAAWTFQLSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
Benzo[c]thiophen-4(5H)-one, 5-[(dimethylamino)methylene]-6,7-dihydro-3-(methylthio)-
CID 3793632
6,7-Dihydro-2-benzothiophen-4(5H)-one
CID 22132976
Cyto5F7
CID 2820084
5-(Dimethylaminomethylene)-4-oxo-4,5,6,7-tetrahydrobenzo[b]-thiophene
CID 54100357
(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one
CID 59262648
(5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one
CID 59262952
(5Z)-5-(dimethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one
CID 63706285
6,6-bis(2-methyl-3-methylsulfanyl-2H-1,3-thiazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
CID 88133503
6,7-dihydro-5H-2-benzothiophen-4-one;ethane
CID 90986322
(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
5-(Dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carbonitrile
CID 4441663

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane?
The IUPAC name of (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane (CID 91370759) is (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane.
What is the SMILES notation for (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane?
The canonical SMILES for (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane is CC.CN(C)/C=C1\CCc2cscc2C1=O.
What is the InChIKey of (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane?
The InChIKey is BCPMGJHBBOYHAN-HAAWTFQLSA-N. The full InChI is InChI=1S/C11H13NOS.C2H6/c1-12(2)5-8-3-4-9-6-14-7-10(9)11(8)13;1-2/h5-7H,3-4H2,1-2H3;1-2H3/b8-5+;.
What are the key properties of (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane?
(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane has a molecular weight of 237.37 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one;ethane is sourced from PubChem (CID 91370759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).