methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate

C18H18O2S — CID 19007686

IUPACmethyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C#CC3CCCCC3)cccc2s1
InChIInChI=1S/C18H18O2S/c1-20-18(19)17-12-15-14(8-5-9-16(15)21-17)11-10-13-6-3-2-4-7-13/h5,8-9,12-13H,2-4,6-7H2,1H3
InChIKeyFWYYHGZFPCZRLK-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.62
Rot. Bonds1

About methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate

methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate (PubChem CID 19007686) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate
PubChem CID19007686
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Namemethyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C#CC3CCCCC3)cccc2s1
InChIInChI=1S/C18H18O2S/c1-20-18(19)17-12-15-14(8-5-9-16(15)21-17)11-10-13-6-3-2-4-7-13/h5,8-9,12-13H,2-4,6-7H2,1H3
InChIKeyFWYYHGZFPCZRLK-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate (CID 19007686) is methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(C#CC3CCCCC3)cccc2s1.
What is the InChIKey of methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate?
The InChIKey is FWYYHGZFPCZRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-20-18(19)17-12-15-14(8-5-9-16(15)21-17)11-10-13-6-3-2-4-7-13/h5,8-9,12-13H,2-4,6-7H2,1H3.
What are the key properties of methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate?
methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyclohexylethynyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19007686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).