ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate

C15H20O2S — CID 46211664

IUPACethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate
SMILESCCCCc1c(C(=O)OCC)ccc2c1CSC2
InChIInChI=1S/C15H20O2S/c1-3-5-6-12-13(15(16)17-4-2)8-7-11-9-18-10-14(11)12/h7-8H,3-6,9-10H2,1-2H3
InChIKeyLTXBFQDQBCDJOI-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.95
Rot. Bonds5

About ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate

ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate (PubChem CID 46211664) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate
PubChem CID46211664
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Nameethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate
SMILESCCCCc1c(C(=O)OCC)ccc2c1CSC2
InChIInChI=1S/C15H20O2S/c1-3-5-6-12-13(15(16)17-4-2)8-7-11-9-18-10-14(11)12/h7-8H,3-6,9-10H2,1-2H3
InChIKeyLTXBFQDQBCDJOI-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate?
The IUPAC name of ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate (CID 46211664) is ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate.
What is the SMILES notation for ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate?
The canonical SMILES for ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate is CCCCc1c(C(=O)OCC)ccc2c1CSC2.
What is the InChIKey of ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate?
The InChIKey is LTXBFQDQBCDJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-3-5-6-12-13(15(16)17-4-2)8-7-11-9-18-10-14(11)12/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate?
ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate has a molecular weight of 264.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate is sourced from PubChem (CID 46211664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).