methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate

C12H10O4S — CID 117223393

IUPACmethyl 1,1-dioxo-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)C1=CS(=O)(=O)C=C1c1ccccc1
InChIInChI=1S/C12H10O4S/c1-16-12(13)11-8-17(14,15)7-10(11)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyOOGWADHNUOPPNI-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.51
Rot. Bonds2

About methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate

methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate (PubChem CID 117223393) has the molecular formula C12H10O4S and a molecular weight of 250.28 g/mol. Its IUPAC name is methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-4-phenylthiophene-3-carboxylate
PubChem CID117223393
Molecular FormulaC12H10O4S
Molecular Weight250.28 g/mol
Exact Mass250.03
IUPAC Namemethyl 1,1-dioxo-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)C1=CS(=O)(=O)C=C1c1ccccc1
InChIInChI=1S/C12H10O4S/c1-16-12(13)11-8-17(14,15)7-10(11)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyOOGWADHNUOPPNI-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1,1-dioxo-4-phenylthiophene-3-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 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate
CID 117223709
methyl 4-(2-hydroxyphenyl)-1,1-dioxothiophene-3-carboxylate
CID 117223397
bromobenzene;methyl benzoate
CID 175243928
methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 11610608
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 2-bromo-6-phenylbenzoate
CID 13352656
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
CID 132820007
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate (CID 117223393) is methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate is COC(=O)C1=CS(=O)(=O)C=C1c1ccccc1.
What is the InChIKey of methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate?
The InChIKey is OOGWADHNUOPPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-16-12(13)11-8-17(14,15)7-10(11)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate?
methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate has a molecular weight of 250.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 117223393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).