diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate

C18H20O4S — CID 14975071

IUPACdiethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate
SMILESC=CCc1sc2ccccc2c1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H20O4S/c1-4-9-14-15(12-10-7-8-11-13(12)23-14)16(17(19)21-5-2)18(20)22-6-3/h4,7-8,10-11,16H,1,5-6,9H2,2-3H3
InChIKeyYDUQZTZVUZUSNA-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.84
Rot. Bonds7

About diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate

diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate (PubChem CID 14975071) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate
PubChem CID14975071
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Namediethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate
SMILESC=CCc1sc2ccccc2c1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H20O4S/c1-4-9-14-15(12-10-7-8-11-13(12)23-14)16(17(19)21-5-2)18(20)22-6-3/h4,7-8,10-11,16H,1,5-6,9H2,2-3H3
InChIKeyYDUQZTZVUZUSNA-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate?
The IUPAC name of diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate (CID 14975071) is diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate is C=CCc1sc2ccccc2c1C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate?
The InChIKey is YDUQZTZVUZUSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-4-9-14-15(12-10-7-8-11-13(12)23-14)16(17(19)21-5-2)18(20)22-6-3/h4,7-8,10-11,16H,1,5-6,9H2,2-3H3.
What are the key properties of diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate?
diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate has a molecular weight of 332.42 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-prop-2-enyl-1-benzothiophen-3-yl)propanedioate is sourced from PubChem (CID 14975071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).