ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate

C19H16O4S — CID 962558

IUPACethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H16O4S/c1-3-22-19(21)17-16(14-6-4-5-7-15(14)24-17)23-18(20)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeyBBPDCTVCBQYXKN-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.61
Rot. Bonds4

About ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate

ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate (PubChem CID 962558) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate
PubChem CID962558
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Nameethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H16O4S/c1-3-22-19(21)17-16(14-6-4-5-7-15(14)24-17)23-18(20)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeyBBPDCTVCBQYXKN-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate (CID 962558) is ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1OC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate?
The InChIKey is BBPDCTVCBQYXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c1-3-22-19(21)17-16(14-6-4-5-7-15(14)24-17)23-18(20)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate?
ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylbenzoyl)oxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).