3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one

C17H20O5S — CID 23511263

IUPAC3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESCOC1CCCC(=O)C1C(=O)c1ccc2c(c1C)CCS2(=O)=O
InChIInChI=1S/C17H20O5S/c1-10-11-8-9-23(20,21)15(11)7-6-12(10)17(19)16-13(18)4-3-5-14(16)22-2/h6-7,14,16H,3-5,8-9H2,1-2H3
InChIKeyUZBWVOCNHVQHST-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.89
Rot. Bonds3

About 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one

3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (PubChem CID 23511263) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
PubChem CID23511263
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESCOC1CCCC(=O)C1C(=O)c1ccc2c(c1C)CCS2(=O)=O
InChIInChI=1S/C17H20O5S/c1-10-11-8-9-23(20,21)15(11)7-6-12(10)17(19)16-13(18)4-3-5-14(16)22-2/h6-7,14,16H,3-5,8-9H2,1-2H3
InChIKeyUZBWVOCNHVQHST-UHFFFAOYSA-N
XLogP1.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The IUPAC name of 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (CID 23511263) is 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The canonical SMILES for 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is COC1CCCC(=O)C1C(=O)c1ccc2c(c1C)CCS2(=O)=O.
What is the InChIKey of 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The InChIKey is UZBWVOCNHVQHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-10-11-8-9-23(20,21)15(11)7-6-12(10)17(19)16-13(18)4-3-5-14(16)22-2/h6-7,14,16H,3-5,8-9H2,1-2H3.
What are the key properties of 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one has a molecular weight of 336.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 23511263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).