(5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one

C12H15NOS — CID 59262952

IUPAC(5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one
SMILESCc1cc2c(s1)CC/C(=C/N(C)C)C2=O
InChIInChI=1S/C12H15NOS/c1-8-6-10-11(15-8)5-4-9(12(10)14)7-13(2)3/h6-7H,4-5H2,1-3H3/b9-7-
InChIKeyQEPXPVBOQDUGEK-CLFYSBASSA-N
MW221.32 g/mol
LogP2.63
Rot. Bonds1

About (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one

(5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one (PubChem CID 59262952) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one.

Molecular Properties

Compound Name(5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one
PubChem CID59262952
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name(5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one
SMILESCc1cc2c(s1)CC/C(=C/N(C)C)C2=O
InChIInChI=1S/C12H15NOS/c1-8-6-10-11(15-8)5-4-9(12(10)14)7-13(2)3/h6-7H,4-5H2,1-3H3/b9-7-
InChIKeyQEPXPVBOQDUGEK-CLFYSBASSA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.63
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 (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one?
The IUPAC name of (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one (CID 59262952) is (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one.
What is the SMILES notation for (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one?
The canonical SMILES for (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one is Cc1cc2c(s1)CC/C(=C/N(C)C)C2=O.
What is the InChIKey of (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one?
The InChIKey is QEPXPVBOQDUGEK-CLFYSBASSA-N. The full InChI is InChI=1S/C12H15NOS/c1-8-6-10-11(15-8)5-4-9(12(10)14)7-13(2)3/h6-7H,4-5H2,1-3H3/b9-7-.
What are the key properties of (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one?
(5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one has a molecular weight of 221.32 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(dimethylaminomethylidene)-2-methyl-6,7-dihydro-1-benzothiophen-4-one is sourced from PubChem (CID 59262952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).