(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one

C11H11NOS — CID 661921

IUPAC(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
SMILESCN(C)/C=C1/Sc2ccccc2C1=O
InChIInChI=1S/C11H11NOS/c1-12(2)7-10-11(13)8-5-3-4-6-9(8)14-10/h3-7H,1-2H3/b10-7+
InChIKeyKBSMWUKOZQJXOO-JXMROGBWSA-N
MW205.28 g/mol
LogP2.38
Rot. Bonds1

About (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one

(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one (PubChem CID 661921) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
PubChem CID661921
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
SMILESCN(C)/C=C1/Sc2ccccc2C1=O
InChIInChI=1S/C11H11NOS/c1-12(2)7-10-11(13)8-5-3-4-6-9(8)14-10/h3-7H,1-2H3/b10-7+
InChIKeyKBSMWUKOZQJXOO-JXMROGBWSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one (CID 661921) is (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one is CN(C)/C=C1/Sc2ccccc2C1=O.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one?
The InChIKey is KBSMWUKOZQJXOO-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11NOS/c1-12(2)7-10-11(13)8-5-3-4-6-9(8)14-10/h3-7H,1-2H3/b10-7+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one?
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one has a molecular weight of 205.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 661921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).