4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid

C20H20O2S — CID 14776682

IUPAC4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CS2
InChIInChI=1S/C20H20O2S/c1-13(10-14-4-6-15(7-5-14)19(21)22)16-8-9-18-17(11-16)20(2,3)12-23-18/h4-11H,12H2,1-3H3,(H,21,22)/b13-10+
InChIKeyJPFUTCKBWPEHMJ-JLHYYAGUSA-N
MW324.45 g/mol
LogP5.33
Rot. Bonds3

About 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid

4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid (PubChem CID 14776682) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid
PubChem CID14776682
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Name4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CS2
InChIInChI=1S/C20H20O2S/c1-13(10-14-4-6-15(7-5-14)19(21)22)16-8-9-18-17(11-16)20(2,3)12-23-18/h4-11H,12H2,1-3H3,(H,21,22)/b13-10+
InChIKeyJPFUTCKBWPEHMJ-JLHYYAGUSA-N
XLogP5.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid (CID 14776682) is 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CS2.
What is the InChIKey of 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid?
The InChIKey is JPFUTCKBWPEHMJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H20O2S/c1-13(10-14-4-6-15(7-5-14)19(21)22)16-8-9-18-17(11-16)20(2,3)12-23-18/h4-11H,12H2,1-3H3,(H,21,22)/b13-10+.
What are the key properties of 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid has a molecular weight of 324.45 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,3-dimethyl-2H-1-benzothiophen-5-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 14776682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).