(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate

C16H16O3S — CID 175494828

IUPAC(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate
SMILESCCCC(OC(=O)c1cccs1)C(=O)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-2-7-13(15(17)12-8-4-3-5-9-12)19-16(18)14-10-6-11-20-14/h3-6,8-11,13H,2,7H2,1H3
InChIKeyPLJKLIGOVRHIOS-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.96
Rot. Bonds6

About (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate

(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate (PubChem CID 175494828) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate
PubChem CID175494828
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate
SMILESCCCC(OC(=O)c1cccs1)C(=O)c1ccccc1
InChIInChI=1S/C16H16O3S/c1-2-7-13(15(17)12-8-4-3-5-9-12)19-16(18)14-10-6-11-20-14/h3-6,8-11,13H,2,7H2,1H3
InChIKeyPLJKLIGOVRHIOS-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxooctan-4-yl thiophene-2-carboxylate
CID 86024125
[(1S)-2-oxo-1,2-diphenylethyl] thiophene-2-carboxylate
CID 849635
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
benzoyl thiophene-2-carboxylate
CID 174319053
(2-oxo-1-phenylpropyl) thiophene-2-carboxylate
CID 134968020
[1,2-diphenyl-2-(thiophene-2-carbonyloxy)ethenyl] thiophene-2-carboxylate
CID 140844707
1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982
[(2S)-1-oxo-1-(4-phenylphenyl)hexan-2-yl] 2-thiophen-2-ylacetate
CID 7122425
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
1,3-diaminopropan-2-yl thiophene-2-carboxylate
CID 139769696

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate?
The IUPAC name of (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate (CID 175494828) is (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate is CCCC(OC(=O)c1cccs1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate?
The InChIKey is PLJKLIGOVRHIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-2-7-13(15(17)12-8-4-3-5-9-12)19-16(18)14-10-6-11-20-14/h3-6,8-11,13H,2,7H2,1H3.
What are the key properties of (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate?
(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate is sourced from PubChem (CID 175494828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).