3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol

C19H16O2S2 — CID 25058314

IUPAC3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1ccc2sc(-c3ccc(SC)cc3)c(C#CCO)c2c1
InChIInChI=1S/C19H16O2S2/c1-21-14-7-10-18-17(12-14)16(4-3-11-20)19(23-18)13-5-8-15(22-2)9-6-13/h5-10,12,20H,11H2,1-2H3
InChIKeyQWGOTDAOQSBGJI-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.64
Rot. Bonds3

About 3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol

3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol (PubChem CID 25058314) has the molecular formula C19H16O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol
PubChem CID25058314
Molecular FormulaC19H16O2S2
Molecular Weight340.47 g/mol
Exact Mass340.06
IUPAC Name3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1ccc2sc(-c3ccc(SC)cc3)c(C#CCO)c2c1
InChIInChI=1S/C19H16O2S2/c1-21-14-7-10-18-17(12-14)16(4-3-11-20)19(23-18)13-5-8-15(22-2)9-6-13/h5-10,12,20H,11H2,1-2H3
InChIKeyQWGOTDAOQSBGJI-UHFFFAOYSA-N
XLogP4.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol (CID 25058314) is 3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol is COc1ccc2sc(-c3ccc(SC)cc3)c(C#CCO)c2c1.
What is the InChIKey of 3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is QWGOTDAOQSBGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S2/c1-21-14-7-10-18-17(12-14)16(4-3-11-20)19(23-18)13-5-8-15(22-2)9-6-13/h5-10,12,20H,11H2,1-2H3.
What are the key properties of 3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 340.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 25058314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).