3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate

C19H16O3S2 — CID 11960620

IUPAC3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(OCCCc1cccs1)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C19H16O3S2/c20-18(17-10-5-13-24-17)15-8-1-2-9-16(15)19(21)22-11-3-6-14-7-4-12-23-14/h1-2,4-5,7-10,12-13H,3,6,11H2
InChIKeyYHVGEZZSIFNWRT-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.83
Rot. Bonds7

About 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate

3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate (PubChem CID 11960620) has the molecular formula C19H16O3S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Name3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate
PubChem CID11960620
Molecular FormulaC19H16O3S2
Molecular Weight356.47 g/mol
Exact Mass356.05
IUPAC Name3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate
SMILESO=C(OCCCc1cccs1)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C19H16O3S2/c20-18(17-10-5-13-24-17)15-8-1-2-9-16(15)19(21)22-11-3-6-14-7-4-12-23-14/h1-2,4-5,7-10,12-13H,3,6,11H2
InChIKeyYHVGEZZSIFNWRT-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
CID 46811990
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55386197
2-(2-nitrosophenyl)ethyl 2-(thiophene-2-carbonyl)benzoate
CID 89147756
(2-methoxy-2-oxoethyl) 2-(thiophene-2-carbonyl)benzoate
CID 18151557
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 8835489
(5-methyl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 9063187
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46811947
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 46812034
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55367076
2-thiophen-2-ylethyl 2-fluoro-3-methylbenzoate
CID 80712277
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 18202620
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 18145180

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate?
The IUPAC name of 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate (CID 11960620) is 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate is O=C(OCCCc1cccs1)c1ccccc1C(=O)c1cccs1.
What is the InChIKey of 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate?
The InChIKey is YHVGEZZSIFNWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S2/c20-18(17-10-5-13-24-17)15-8-1-2-9-16(15)19(21)22-11-3-6-14-7-4-12-23-14/h1-2,4-5,7-10,12-13H,3,6,11H2.
What are the key properties of 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate?
3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate has a molecular weight of 356.47 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-ylpropyl 2-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 11960620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).