2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid

C20H16O4S — CID 21354836

IUPAC2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(/C=C/C=O)cc1-c1cc2ccccc2s1
InChIInChI=1S/C20H16O4S/c1-13-9-17(24-12-20(22)23)14(6-4-8-21)10-16(13)19-11-15-5-2-3-7-18(15)25-19/h2-11H,12H2,1H3,(H,22,23)/b6-4+
InChIKeyHRBMHGGRKHWHIR-GQCTYLIASA-N
MW352.41 g/mol
LogP4.55
Rot. Bonds6

About 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 21354836) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID21354836
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Name2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)c(/C=C/C=O)cc1-c1cc2ccccc2s1
InChIInChI=1S/C20H16O4S/c1-13-9-17(24-12-20(22)23)14(6-4-8-21)10-16(13)19-11-15-5-2-3-7-18(15)25-19/h2-11H,12H2,1H3,(H,22,23)/b6-4+
InChIKeyHRBMHGGRKHWHIR-GQCTYLIASA-N
XLogP4.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 21354836) is 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid is Cc1cc(OCC(=O)O)c(/C=C/C=O)cc1-c1cc2ccccc2s1.
What is the InChIKey of 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is HRBMHGGRKHWHIR-GQCTYLIASA-N. The full InChI is InChI=1S/C20H16O4S/c1-13-9-17(24-12-20(22)23)14(6-4-8-21)10-16(13)19-11-15-5-2-3-7-18(15)25-19/h2-11H,12H2,1H3,(H,22,23)/b6-4+.
What are the key properties of 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 352.41 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 21354836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).