(5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one

C9H11NO3S — CID 177450500

IUPAC(5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C\N(C)C)SC1=O
InChIInChI=1S/C9H11NO3S/c1-5(11)7-8(12)6(4-10(2)3)14-9(7)13/h4,12H,1-3H3/b6-4+
InChIKeyMREGNWFCOIUATB-GQCTYLIASA-N
MW213.26 g/mol
LogP1.06
Rot. Bonds2

About (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one

(5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one (PubChem CID 177450500) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one.

Molecular Properties

Compound Name(5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one
PubChem CID177450500
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C\N(C)C)SC1=O
InChIInChI=1S/C9H11NO3S/c1-5(11)7-8(12)6(4-10(2)3)14-9(7)13/h4,12H,1-3H3/b6-4+
InChIKeyMREGNWFCOIUATB-GQCTYLIASA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one?
The IUPAC name of (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one (CID 177450500) is (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one.
What is the SMILES notation for (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one?
The canonical SMILES for (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one is CC(=O)C1=C(O)/C(=C\N(C)C)SC1=O.
What is the InChIKey of (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one?
The InChIKey is MREGNWFCOIUATB-GQCTYLIASA-N. The full InChI is InChI=1S/C9H11NO3S/c1-5(11)7-8(12)6(4-10(2)3)14-9(7)13/h4,12H,1-3H3/b6-4+.
What are the key properties of (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one?
(5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one has a molecular weight of 213.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-acetyl-5-(dimethylaminomethylidene)-4-hydroxythiophen-2-one is sourced from PubChem (CID 177450500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).