1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate

C19H16O3S — CID 55885743

IUPAC1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)OCc1csc2ccccc12
InChIInChI=1S/C19H16O3S/c20-17(14-6-2-1-3-7-14)10-11-19(21)22-12-15-13-23-18-9-5-4-8-16(15)18/h1-9,13H,10-12H2
InChIKeyULFVPCUBQQFAFI-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.61
Rot. Bonds6

About 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate

1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate (PubChem CID 55885743) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
PubChem CID55885743
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)OCc1csc2ccccc12
InChIInChI=1S/C19H16O3S/c20-17(14-6-2-1-3-7-14)10-11-19(21)22-12-15-13-23-18-9-5-4-8-16(15)18/h1-9,13H,10-12H2
InChIKeyULFVPCUBQQFAFI-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-3-ylmethyl 4-methylpentanoate
CID 55885356
1-benzothiophen-3-ylmethyl 3-benzamidobutanoate
CID 55885353
3-(1-benzothiophen-3-ylmethoxy)benzoic acid
CID 63744516
1-[4-(aminomethyl)phenyl]-2-(1-benzothiophen-3-yl)ethanone
CID 116548203
1-benzothiophen-3-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 55886268
1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate
CID 55886139
1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
CID 63737772
1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 55884702
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55885872
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55884820
1-benzothiophen-3-ylmethyl 5-methylfuran-2-carboxylate
CID 55886136

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate (CID 55885743) is 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate is O=C(CCC(=O)c1ccccc1)OCc1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate?
The InChIKey is ULFVPCUBQQFAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S/c20-17(14-6-2-1-3-7-14)10-11-19(21)22-12-15-13-23-18-9-5-4-8-16(15)18/h1-9,13H,10-12H2.
What are the key properties of 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate?
1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate has a molecular weight of 324.40 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 55885743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).