methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate

C17H16O4S — CID 53235963

IUPACmethyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](c2ccc(OC)cc2)c2sccc2C1=O
InChIInChI=1S/C17H16O4S/c1-20-11-5-3-10(4-6-11)13-9-14(17(19)21-2)15(18)12-7-8-22-16(12)13/h3-8,13-14H,9H2,1-2H3/t13-,14+/m0/s1
InChIKeyIKISAISMNBOSTM-UONOGXRCSA-N
MW316.38 g/mol
LogP3.26
Rot. Bonds3

About methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate

methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate (PubChem CID 53235963) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate
PubChem CID53235963
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Namemethyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](c2ccc(OC)cc2)c2sccc2C1=O
InChIInChI=1S/C17H16O4S/c1-20-11-5-3-10(4-6-11)13-9-14(17(19)21-2)15(18)12-7-8-22-16(12)13/h3-8,13-14H,9H2,1-2H3/t13-,14+/m0/s1
InChIKeyIKISAISMNBOSTM-UONOGXRCSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate with MolForge

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Related Compounds

methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
CID 135038329
methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
CID 135013439
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026
methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
CID 22989937
methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 174326111
(4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylic acid
CID 86325180
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
1-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 6925905
5-(4-methoxyphenyl)-5,6-dihydrothieno[3,2-b]pyran-7-one
CID 13352399
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate
CID 50811476

Frequently Asked Questions

What is the IUPAC name of methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate?
The IUPAC name of methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate (CID 53235963) is methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate.
What is the SMILES notation for methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate?
The canonical SMILES for methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate is COC(=O)[C@@H]1C[C@@H](c2ccc(OC)cc2)c2sccc2C1=O.
What is the InChIKey of methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate?
The InChIKey is IKISAISMNBOSTM-UONOGXRCSA-N. The full InChI is InChI=1S/C17H16O4S/c1-20-11-5-3-10(4-6-11)13-9-14(17(19)21-2)15(18)12-7-8-22-16(12)13/h3-8,13-14H,9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate?
methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 53235963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).