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

C19H16O2S — CID 24792629

IUPAC4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol
SMILESCOc1ccc(-c2sc3ccccc3c2C#CCCO)cc1
InChIInChI=1S/C19H16O2S/c1-21-15-11-9-14(10-12-15)19-17(7-4-5-13-20)16-6-2-3-8-18(16)22-19/h2-3,6,8-12,20H,5,13H2,1H3
InChIKeyAJQRRZLJUNQQMZ-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.31
Rot. Bonds3

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

4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol (PubChem CID 24792629) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol
PubChem CID24792629
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Name4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol
SMILESCOc1ccc(-c2sc3ccccc3c2C#CCCO)cc1
InChIInChI=1S/C19H16O2S/c1-21-15-11-9-14(10-12-15)19-17(7-4-5-13-20)16-6-2-3-8-18(16)22-19/h2-3,6,8-12,20H,5,13H2,1H3
InChIKeyAJQRRZLJUNQQMZ-UHFFFAOYSA-N
XLogP4.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.31
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 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol (CID 24792629) is 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol is COc1ccc(-c2sc3ccccc3c2C#CCCO)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol?
The InChIKey is AJQRRZLJUNQQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S/c1-21-15-11-9-14(10-12-15)19-17(7-4-5-13-20)16-6-2-3-8-18(16)22-19/h2-3,6,8-12,20H,5,13H2,1H3.
What are the key properties of 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol?
4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol has a molecular weight of 308.40 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 24792629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).