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

C11H13NOS — CID 59262648

IUPAC(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one
SMILESCN(C)/C=C1\CCc2cscc2C1=O
InChIInChI=1S/C11H13NOS/c1-12(2)5-8-3-4-9-6-14-7-10(9)11(8)13/h5-7H,3-4H2,1-2H3/b8-5+
InChIKeyWNHHALZPGOJTPQ-VMPITWQZSA-N
MW207.30 g/mol
LogP2.32
Rot. Bonds1

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

(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one (PubChem CID 59262648) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one
PubChem CID59262648
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one
SMILESCN(C)/C=C1\CCc2cscc2C1=O
InChIInChI=1S/C11H13NOS/c1-12(2)5-8-3-4-9-6-14-7-10(9)11(8)13/h5-7H,3-4H2,1-2H3/b8-5+
InChIKeyWNHHALZPGOJTPQ-VMPITWQZSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one (CID 59262648) is (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one is CN(C)/C=C1\CCc2cscc2C1=O.
What is the InChIKey of (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one?
The InChIKey is WNHHALZPGOJTPQ-VMPITWQZSA-N. The full InChI is InChI=1S/C11H13NOS/c1-12(2)5-8-3-4-9-6-14-7-10(9)11(8)13/h5-7H,3-4H2,1-2H3/b8-5+.
What are the key properties of (5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one?
(5E)-5-(dimethylaminomethylidene)-6,7-dihydro-2-benzothiophen-4-one has a molecular weight of 207.30 g/mol, XLogP of 2.32, 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 is sourced from PubChem (CID 59262648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).