ethoxycarbonyl thiophene-2-carboxylate

C8H8O4S — CID 174341165

IUPACethoxycarbonyl thiophene-2-carboxylate
SMILESCCOC(=O)OC(=O)c1cccs1
InChIInChI=1S/C8H8O4S/c1-2-11-8(10)12-7(9)6-4-3-5-13-6/h3-5H,2H2,1H3
InChIKeyUAMDPIZJGRYGDX-UHFFFAOYSA-N
MW200.22 g/mol
LogP2.06
Rot. Bonds2

About ethoxycarbonyl thiophene-2-carboxylate

ethoxycarbonyl thiophene-2-carboxylate (PubChem CID 174341165) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is ethoxycarbonyl thiophene-2-carboxylate.

Molecular Properties

Compound Nameethoxycarbonyl thiophene-2-carboxylate
PubChem CID174341165
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Nameethoxycarbonyl thiophene-2-carboxylate
SMILESCCOC(=O)OC(=O)c1cccs1
InChIInChI=1S/C8H8O4S/c1-2-11-8(10)12-7(9)6-4-3-5-13-6/h3-5H,2H2,1H3
InChIKeyUAMDPIZJGRYGDX-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
aminomethyl thiophene-2-carboxylate
CID 142796710
methylcarbamoyl thiophene-2-carboxylate
CID 143396062
1-thiophen-2-ylpropan-1-one
CID 26179
heptyl thiophene-2-carboxylate
CID 574115
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl 4-(1-thiophen-2-ylprop-1-enyl)benzoate
CID 90711977
benzoyl thiophene-2-carboxylate
CID 174319053
ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
CID 139836661
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl thiophene-2-carboxylate?
The IUPAC name of ethoxycarbonyl thiophene-2-carboxylate (CID 174341165) is ethoxycarbonyl thiophene-2-carboxylate.
What is the SMILES notation for ethoxycarbonyl thiophene-2-carboxylate?
The canonical SMILES for ethoxycarbonyl thiophene-2-carboxylate is CCOC(=O)OC(=O)c1cccs1.
What is the InChIKey of ethoxycarbonyl thiophene-2-carboxylate?
The InChIKey is UAMDPIZJGRYGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-2-11-8(10)12-7(9)6-4-3-5-13-6/h3-5H,2H2,1H3.
What are the key properties of ethoxycarbonyl thiophene-2-carboxylate?
ethoxycarbonyl thiophene-2-carboxylate has a molecular weight of 200.22 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl thiophene-2-carboxylate is sourced from PubChem (CID 174341165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).