methyl 1-(oxomethylidene)thiophene-2-carboxylate

C7H6O3S — CID 141102907

IUPACmethyl 1-(oxomethylidene)thiophene-2-carboxylate
SMILESCOC(=O)C1=CC=CS1=C=O
InChIInChI=1S/C7H6O3S/c1-10-7(9)6-3-2-4-11(6)5-8/h2-4H,1H3
InChIKeyMIXQLNGFGLGIAO-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.91
Rot. Bonds1

About methyl 1-(oxomethylidene)thiophene-2-carboxylate

methyl 1-(oxomethylidene)thiophene-2-carboxylate (PubChem CID 141102907) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is methyl 1-(oxomethylidene)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxomethylidene)thiophene-2-carboxylate
PubChem CID141102907
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Namemethyl 1-(oxomethylidene)thiophene-2-carboxylate
SMILESCOC(=O)C1=CC=CS1=C=O
InChIInChI=1S/C7H6O3S/c1-10-7(9)6-3-2-4-11(6)5-8/h2-4H,1H3
InChIKeyMIXQLNGFGLGIAO-UHFFFAOYSA-N
XLogP0.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-(oxomethylidene)thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
Bohlmann K4211
CID 5458644
Methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 86006055
methyl (2Z,4E)-5-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 92339750
methyl (2E,4Z)-4-methylsulfanyldeca-2,4-dien-6,8-diynoate
CID 101417344
Methyl 2-methylthio 2,4-pentadienoate
CID 13813235
methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate
CID 15273181
(E)-(4-Methoxy-4-oxobut-2-en-1-yl)dimethylsulfonium bromide
CID 24866910
[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
CID 24866911
4H-1,3-oxathiepin-7-one
CID 86042082
Methyl 1-methylthiopyran-2-carboxylate
CID 134924244
lithium methyl (E)-4-methylsulfanylbut-2-enoate
CID 134976042

Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxomethylidene)thiophene-2-carboxylate?
The IUPAC name of methyl 1-(oxomethylidene)thiophene-2-carboxylate (CID 141102907) is methyl 1-(oxomethylidene)thiophene-2-carboxylate.
What is the SMILES notation for methyl 1-(oxomethylidene)thiophene-2-carboxylate?
The canonical SMILES for methyl 1-(oxomethylidene)thiophene-2-carboxylate is COC(=O)C1=CC=CS1=C=O.
What is the InChIKey of methyl 1-(oxomethylidene)thiophene-2-carboxylate?
The InChIKey is MIXQLNGFGLGIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c1-10-7(9)6-3-2-4-11(6)5-8/h2-4H,1H3.
What are the key properties of methyl 1-(oxomethylidene)thiophene-2-carboxylate?
methyl 1-(oxomethylidene)thiophene-2-carboxylate has a molecular weight of 170.19 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxomethylidene)thiophene-2-carboxylate is sourced from PubChem (CID 141102907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).