methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate

C19H14O3S — CID 135013439

IUPACmethyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)c2ccsc2[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C19H14O3S/c1-22-19(21)16-15(18-14(17(16)20)8-9-23-18)13-7-6-11-4-2-3-5-12(11)10-13/h2-10,15-16H,1H3/t15-,16-/m0/s1
InChIKeyIIQKAPHYHQIITE-HOTGVXAUSA-N
MW322.38 g/mol
LogP4.02
Rot. Bonds2

About methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate

methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate (PubChem CID 135013439) has the molecular formula C19H14O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
PubChem CID135013439
Molecular FormulaC19H14O3S
Molecular Weight322.38 g/mol
Exact Mass322.07
IUPAC Namemethyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)c2ccsc2[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C19H14O3S/c1-22-19(21)16-15(18-14(17(16)20)8-9-23-18)13-7-6-11-4-2-3-5-12(11)10-13/h2-10,15-16H,1H3/t15-,16-/m0/s1
InChIKeyIIQKAPHYHQIITE-HOTGVXAUSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
CID 135038329
methyl (4S)-2-methyl-4-naphthalen-2-yl-5-oxo-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6965466
methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate
CID 53235963
methyl (6S,8R,9R)-9-methyl-6-naphthalen-2-yl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11878229
methyl (1S,2S,4S,5R)-2-hydroxy-4-naphthalen-2-yl-2,5-diphenylcyclopentane-1-carboxylate
CID 101480183
dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-3,7-dimethyl-1,5-dinaphthalen-2-yl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
CID 56656572
3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094736
methyl (3R,4R)-1-methyl-4-naphthalen-2-ylpiperidine-3-carboxylate
CID 10660645
methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248582
methyl (3S,4R)-5-cyano-4-(4-methoxyphenyl)-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 988756
methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate
CID 169410093
methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
CID 101267772

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
The IUPAC name of methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate (CID 135013439) is methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate.
What is the SMILES notation for methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
The canonical SMILES for methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate is COC(=O)[C@@H]1C(=O)c2ccsc2[C@H]1c1ccc2ccccc2c1.
What is the InChIKey of methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
The InChIKey is IIQKAPHYHQIITE-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H14O3S/c1-22-19(21)16-15(18-14(17(16)20)8-9-23-18)13-7-6-11-4-2-3-5-12(11)10-13/h2-10,15-16H,1H3/t15-,16-/m0/s1.
What are the key properties of methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate is sourced from PubChem (CID 135013439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).