[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C20H20O4S — CID 7683716

IUPAC[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)O[C@@H]3CCCCC3=O)sc1-2
InChIInChI=1S/C20H20O4S/c1-23-14-8-9-15-12(10-14)6-7-13-11-18(25-19(13)15)20(22)24-17-5-3-2-4-16(17)21/h8-11,17H,2-7H2,1H3/t17-/m1/s1
InChIKeyVHKXENRXYDGOJK-QGZVFWFLSA-N
MW356.44 g/mol
LogP4.19
Rot. Bonds3

About [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 7683716) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID7683716
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)O[C@@H]3CCCCC3=O)sc1-2
InChIInChI=1S/C20H20O4S/c1-23-14-8-9-15-12(10-14)6-7-13-11-18(25-19(13)15)20(22)24-17-5-3-2-4-16(17)21/h8-11,17H,2-7H2,1H3/t17-/m1/s1
InChIKeyVHKXENRXYDGOJK-QGZVFWFLSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428721
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683699
(3-methylphenyl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428964
[(1R)-2-oxocyclopentyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621467
(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8603337
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683725
N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9465617
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8576767

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 7683716) is [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is COc1ccc2c(c1)CCc1cc(C(=O)O[C@@H]3CCCCC3=O)sc1-2.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is VHKXENRXYDGOJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20O4S/c1-23-14-8-9-15-12(10-14)6-7-13-11-18(25-19(13)15)20(22)24-17-5-3-2-4-16(17)21/h8-11,17H,2-7H2,1H3/t17-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 7683716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).