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

C18H22O5S — CID 23511240

IUPAC3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESCCOC1CCCC(=O)C1C(=O)c1ccc2c(c1C)CCS2(=O)=O
InChIInChI=1S/C18H22O5S/c1-3-23-15-6-4-5-14(19)17(15)18(20)13-7-8-16-12(11(13)2)9-10-24(16,21)22/h7-8,15,17H,3-6,9-10H2,1-2H3
InChIKeyMBYNZSGORNOWJB-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.28
Rot. Bonds4

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

3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (PubChem CID 23511240) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
PubChem CID23511240
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESCCOC1CCCC(=O)C1C(=O)c1ccc2c(c1C)CCS2(=O)=O
InChIInChI=1S/C18H22O5S/c1-3-23-15-6-4-5-14(19)17(15)18(20)13-7-8-16-12(11(13)2)9-10-24(16,21)22/h7-8,15,17H,3-6,9-10H2,1-2H3
InChIKeyMBYNZSGORNOWJB-UHFFFAOYSA-N
XLogP2.28
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.28
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-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The IUPAC name of 3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (CID 23511240) is 3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The canonical SMILES for 3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is CCOC1CCCC(=O)C1C(=O)c1ccc2c(c1C)CCS2(=O)=O.
What is the InChIKey of 3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The InChIKey is MBYNZSGORNOWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-3-23-15-6-4-5-14(19)17(15)18(20)13-7-8-16-12(11(13)2)9-10-24(16,21)22/h7-8,15,17H,3-6,9-10H2,1-2H3.
What are the key properties of 3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one has a molecular weight of 350.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 23511240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).