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

C19H16O4S2 — CID 25058324

IUPAC3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#CCO)c2c1
InChIInChI=1S/C19H16O4S2/c1-23-14-7-10-18-17(12-14)16(4-3-11-20)19(24-18)13-5-8-15(9-6-13)25(2,21)22/h5-10,12,20H,11H2,1-2H3
InChIKeyMAYFWPHGGBFRMB-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.32
Rot. Bonds3

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

3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol (PubChem CID 25058324) has the molecular formula C19H16O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol
PubChem CID25058324
Molecular FormulaC19H16O4S2
Molecular Weight372.47 g/mol
Exact Mass372.05
IUPAC Name3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#CCO)c2c1
InChIInChI=1S/C19H16O4S2/c1-23-14-7-10-18-17(12-14)16(4-3-11-20)19(24-18)13-5-8-15(9-6-13)25(2,21)22/h5-10,12,20H,11H2,1-2H3
InChIKeyMAYFWPHGGBFRMB-UHFFFAOYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol (CID 25058324) is 3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol is COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#CCO)c2c1.
What is the InChIKey of 3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is MAYFWPHGGBFRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S2/c1-23-14-7-10-18-17(12-14)16(4-3-11-20)19(24-18)13-5-8-15(9-6-13)25(2,21)22/h5-10,12,20H,11H2,1-2H3.
What are the key properties of 3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol?
3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 372.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 25058324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).