methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate

C18H12O2S — CID 42632137

IUPACmethyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1C#Cc1ccccc1
InChIInChI=1S/C18H12O2S/c1-20-18(19)17-15(12-11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)21-17/h2-10H,1H3
InChIKeyNZGZBEXEBOTLDP-UHFFFAOYSA-N
MW292.36 g/mol
LogP4.09
Rot. Bonds1

About methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate

methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate (PubChem CID 42632137) has the molecular formula C18H12O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate
PubChem CID42632137
Molecular FormulaC18H12O2S
Molecular Weight292.36 g/mol
Exact Mass292.06
IUPAC Namemethyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1C#Cc1ccccc1
InChIInChI=1S/C18H12O2S/c1-20-18(19)17-15(12-11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)21-17/h2-10H,1H3
InChIKeyNZGZBEXEBOTLDP-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.09
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 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate (CID 42632137) is methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1C#Cc1ccccc1.
What is the InChIKey of methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate?
The InChIKey is NZGZBEXEBOTLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2S/c1-20-18(19)17-15(12-11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)21-17/h2-10H,1H3.
What are the key properties of methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate?
methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-phenylethynyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 42632137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).