[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C20H22O3S — CID 7352014

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C20H22O3S/c1-13-8-10-15(11-9-13)19(21)14(2)23-20(22)18-12-16-6-4-3-5-7-17(16)24-18/h8-12,14H,3-7H2,1-2H3/t14-/m1/s1
InChIKeyURLWDLJFSFJSRE-CQSZACIVSA-N
MW342.46 g/mol
LogP4.75
Rot. Bonds4

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7352014) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID7352014
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C20H22O3S/c1-13-8-10-15(11-9-13)19(21)14(2)23-20(22)18-12-16-6-4-3-5-7-17(16)24-18/h8-12,14H,3-7H2,1-2H3/t14-/m1/s1
InChIKeyURLWDLJFSFJSRE-CQSZACIVSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16577434
[(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
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 55418371
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352043
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623230
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490353
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23744651
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 15945194
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7043385
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methylphenyl)methanone
CID 43463038

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7352014) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is URLWDLJFSFJSRE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22O3S/c1-13-8-10-15(11-9-13)19(21)14(2)23-20(22)18-12-16-6-4-3-5-7-17(16)24-18/h8-12,14H,3-7H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7352014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).