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

C15H12O3S — CID 135038329

IUPACmethyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)c2ccsc2[C@H]1c1ccccc1
InChIInChI=1S/C15H12O3S/c1-18-15(17)12-11(9-5-3-2-4-6-9)14-10(13(12)16)7-8-19-14/h2-8,11-12H,1H3/t11-,12-/m0/s1
InChIKeyFFQUCJPGBGFAOC-RYUDHWBXSA-N
MW272.32 g/mol
LogP2.87
Rot. Bonds2

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

methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate (PubChem CID 135038329) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
PubChem CID135038329
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Namemethyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)c2ccsc2[C@H]1c1ccccc1
InChIInChI=1S/C15H12O3S/c1-18-15(17)12-11(9-5-3-2-4-6-9)14-10(13(12)16)7-8-19-14/h2-8,11-12H,1H3/t11-,12-/m0/s1
InChIKeyFFQUCJPGBGFAOC-RYUDHWBXSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
CID 135013439
methyl 3-methyl-5-phenyl-6-thiophen-2-yl-4,5-dihydropyridazine-4-carboxylate
CID 56626852
methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate
CID 53235963
methyl 2-methyl-5-oxo-4-phenyl-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
CID 54161386
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl 3-phenylthiirane-2-carboxylate
CID 175667844
methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate
CID 102073502
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
The IUPAC name of methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate (CID 135038329) is methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate.
What is the SMILES notation for methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
The canonical SMILES for methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate is COC(=O)[C@@H]1C(=O)c2ccsc2[C@H]1c1ccccc1.
What is the InChIKey of methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
The InChIKey is FFQUCJPGBGFAOC-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H12O3S/c1-18-15(17)12-11(9-5-3-2-4-6-9)14-10(13(12)16)7-8-19-14/h2-8,11-12H,1H3/t11-,12-/m0/s1.
What are the key properties of methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate?
methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate has a molecular weight of 272.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate is sourced from PubChem (CID 135038329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).