(5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one

C13H17NOS — CID 12826504

IUPAC(5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one
SMILESCCN(/C=C1\CCc2sccc2C1=O)CC
InChIInChI=1S/C13H17NOS/c1-3-14(4-2)9-10-5-6-12-11(13(10)15)7-8-16-12/h7-9H,3-6H2,1-2H3/b10-9+
InChIKeyUXKFQNYOKCQREW-MDZDMXLPSA-N
MW235.35 g/mol
LogP3.10
Rot. Bonds3

About (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one

(5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one (PubChem CID 12826504) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one.

Molecular Properties

Compound Name(5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one
PubChem CID12826504
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one
SMILESCCN(/C=C1\CCc2sccc2C1=O)CC
InChIInChI=1S/C13H17NOS/c1-3-14(4-2)9-10-5-6-12-11(13(10)15)7-8-16-12/h7-9H,3-6H2,1-2H3/b10-9+
InChIKeyUXKFQNYOKCQREW-MDZDMXLPSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.10
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

(4E)-4-(diethylaminomethylidene)-2,3-dihydro-1-benzoxepin-5-one
CID 12789550
(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one
CID 75407019
(2E)-2-(5,6-dihydrocyclopenta[b]thiophen-4-ylidene)ethanol
CID 176832195
5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 118714801
2-[(E)-5,6-dihydrocyclopenta[b]thiophen-4-ylidenemethyl]-1-methylpyrrolidine
CID 176832174
5-(dimethylaminomethylidene)-4-oxo-6,7-dihydro-1-benzothiophene-2-carboxylic acid
CID 141116496
ethane;propane;thieno[3,2-f][1]benzothiole-4,8-dione
CID 143843331
5-(pyridin-2-ylmethylidene)-6H-cyclopenta[b]thiophen-4-one
CID 4873391
5-(3-oxobutyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 130542787
(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethanol
CID 119089142
5-(3-ethyl-1-methylpyrazole-4-carbonyl)-6,7-dihydro-5H-1-benzothiophen-4-one
CID 102810691
(2Z)-2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one
CID 3004938

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one?
The IUPAC name of (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one (CID 12826504) is (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one.
What is the SMILES notation for (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one?
The canonical SMILES for (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one is CCN(/C=C1\CCc2sccc2C1=O)CC.
What is the InChIKey of (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one?
The InChIKey is UXKFQNYOKCQREW-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17NOS/c1-3-14(4-2)9-10-5-6-12-11(13(10)15)7-8-16-12/h7-9H,3-6H2,1-2H3/b10-9+.
What are the key properties of (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one?
(5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one has a molecular weight of 235.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(diethylaminomethylidene)-6,7-dihydro-1-benzothiophen-4-one is sourced from PubChem (CID 12826504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).