(2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate

C17H16O3S3 — CID 8595075

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C17H16O3S3/c18-14(15-3-1-8-21-15)11-20-16(19)12-4-6-13(7-5-12)17-22-9-2-10-23-17/h1,3-8,17H,2,9-11H2
InChIKeyUZNJLXBNDZRHEB-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.66
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate

(2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate (PubChem CID 8595075) has the molecular formula C17H16O3S3 and a molecular weight of 364.51 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate
PubChem CID8595075
Molecular FormulaC17H16O3S3
Molecular Weight364.51 g/mol
Exact Mass364.03
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C17H16O3S3/c18-14(15-3-1-8-21-15)11-20-16(19)12-4-6-13(7-5-12)17-22-9-2-10-23-17/h1,3-8,17H,2,9-11H2
InChIKeyUZNJLXBNDZRHEB-UHFFFAOYSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 41216315
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate
CID 8678423
[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744518
(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557954
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744221
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187
(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate
CID 7968151
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595614
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8950440
(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600741
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595333

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate (CID 8595075) is (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate is O=C(OCC(=O)c1cccs1)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is UZNJLXBNDZRHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S3/c18-14(15-3-1-8-21-15)11-20-16(19)12-4-6-13(7-5-12)17-22-9-2-10-23-17/h1,3-8,17H,2,9-11H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 364.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 8595075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).