ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

C20H22O5S2 — CID 2820080

IUPACethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(S(=O)(=O)Cc2ccccc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C20H22O5S2/c1-4-25-18(22)17-14-10-20(2,3)11-15(21)16(14)19(26-17)27(23,24)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChIKeyOGFREHRAAFSFBD-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.05
Rot. Bonds5

About ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2820080) has the molecular formula C20H22O5S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2820080
Molecular FormulaC20H22O5S2
Molecular Weight406.53 g/mol
Exact Mass406.09
IUPAC Nameethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(S(=O)(=O)Cc2ccccc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C20H22O5S2/c1-4-25-18(22)17-14-10-20(2,3)11-15(21)16(14)19(26-17)27(23,24)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChIKeyOGFREHRAAFSFBD-UHFFFAOYSA-N
XLogP4.05
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate with MolForge

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Related Compounds

(4-phenylphenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 59841024
(3-bromophenyl)methyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 59841030
2-[2-(trifluoromethyl)phenyl]ethyl 6,6-dimethyl-3-methylsulfonyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 59841002
1-(2-fluorobenzoyl)-6,6-dimethyl-3-methylsulfonyl-5,7-dihydro-2-benzothiophen-4-one
CID 59841005
ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 142089021
ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
CID 70033765
ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate
CID 1340990
ethyl 3-benzylsulfanyl-6-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2820229
3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
CID 22265997
ethyl (6R)-3-[(S)-methylsulfinyl]-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 11861269
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl 1-benzyl-3-methyl-4-oxo-7H-thiopyrano[3,4-b]pyrrole-2-carboxylate
CID 54613702

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2820080) is ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(S(=O)(=O)Cc2ccccc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is OGFREHRAAFSFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S2/c1-4-25-18(22)17-14-10-20(2,3)11-15(21)16(14)19(26-17)27(23,24)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3.
What are the key properties of ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).