3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol

C18H14O2S — CID 24792630

IUPAC3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1ccc(-c2sc3ccccc3c2C#CCO)cc1
InChIInChI=1S/C18H14O2S/c1-20-14-10-8-13(9-11-14)18-16(6-4-12-19)15-5-2-3-7-17(15)21-18/h2-3,5,7-11,19H,12H2,1H3
InChIKeyPHCZUBITDQELDU-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.92
Rot. Bonds2

About 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol

3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol (PubChem CID 24792630) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol
PubChem CID24792630
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1ccc(-c2sc3ccccc3c2C#CCO)cc1
InChIInChI=1S/C18H14O2S/c1-20-14-10-8-13(9-11-14)18-16(6-4-12-19)15-5-2-3-7-17(15)21-18/h2-3,5,7-11,19H,12H2,1H3
InChIKeyPHCZUBITDQELDU-UHFFFAOYSA-N
XLogP3.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol (CID 24792630) is 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol is COc1ccc(-c2sc3ccccc3c2C#CCO)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is PHCZUBITDQELDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c1-20-14-10-8-13(9-11-14)18-16(6-4-12-19)15-5-2-3-7-17(15)21-18/h2-3,5,7-11,19H,12H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 294.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 24792630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).