(1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C17H16O3S — CID 16577434

IUPAC(1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCC2)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-11(16(18)12-6-3-2-4-7-12)20-17(19)15-10-13-8-5-9-14(13)21-15/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyUGIGQPHWVLWVSS-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.66
Rot. Bonds4

About (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

(1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 16577434) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID16577434
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCC2)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-11(16(18)12-6-3-2-4-7-12)20-17(19)15-10-13-8-5-9-14(13)21-15/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyUGIGQPHWVLWVSS-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352014
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352074
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490560
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23972121
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505631
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238472
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23999658
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291785
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623223
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 55418371

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 16577434) is (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is CC(OC(=O)c1cc2c(s1)CCC2)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is UGIGQPHWVLWVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-11(16(18)12-6-3-2-4-7-12)20-17(19)15-10-13-8-5-9-14(13)21-15/h2-4,6-7,10-11H,5,8-9H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 16577434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).