2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one

C19H24O5S — CID 23511244

IUPAC2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one
SMILESCc1c(C(=O)C2C(=O)CCCC2OC(C)C)ccc2c1CCS2(=O)=O
InChIInChI=1S/C19H24O5S/c1-11(2)24-16-6-4-5-15(20)18(16)19(21)14-7-8-17-13(12(14)3)9-10-25(17,22)23/h7-8,11,16,18H,4-6,9-10H2,1-3H3
InChIKeyHPENAIVSPPGQPN-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.67
Rot. Bonds4

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

2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one (PubChem CID 23511244) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one.

Molecular Properties

Compound Name2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one
PubChem CID23511244
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one
SMILESCc1c(C(=O)C2C(=O)CCCC2OC(C)C)ccc2c1CCS2(=O)=O
InChIInChI=1S/C19H24O5S/c1-11(2)24-16-6-4-5-15(20)18(16)19(21)14-7-8-17-13(12(14)3)9-10-25(17,22)23/h7-8,11,16,18H,4-6,9-10H2,1-3H3
InChIKeyHPENAIVSPPGQPN-UHFFFAOYSA-N
XLogP2.67
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.67
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 2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one?
The IUPAC name of 2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one (CID 23511244) is 2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one.
What is the SMILES notation for 2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one?
The canonical SMILES for 2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one is Cc1c(C(=O)C2C(=O)CCCC2OC(C)C)ccc2c1CCS2(=O)=O.
What is the InChIKey of 2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one?
The InChIKey is HPENAIVSPPGQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-11(2)24-16-6-4-5-15(20)18(16)19(21)14-7-8-17-13(12(14)3)9-10-25(17,22)23/h7-8,11,16,18H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one?
2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one has a molecular weight of 364.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-propan-2-yloxycyclohexan-1-one is sourced from PubChem (CID 23511244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).