3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate

C24H27ClO6S — CID 139896649

IUPAC3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)C1=C(C(=O)c2ccc3c(c2Cl)CCS3)C(=O)CCC1
InChIInChI=1S/C24H27ClO6S/c1-5-30-22(28)19(23(29)31-24(2,3)4)14-7-6-8-16(26)18(14)21(27)15-9-10-17-13(20(15)25)11-12-32-17/h9-10,19H,5-8,11-12H2,1-4H3
InChIKeyMDKHUIUUMKMVDW-UHFFFAOYSA-N
MW478.99 g/mol
LogP4.74
Rot. Bonds6

About 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate

3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate (PubChem CID 139896649) has the molecular formula C24H27ClO6S and a molecular weight of 478.99 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate
PubChem CID139896649
Molecular FormulaC24H27ClO6S
Molecular Weight478.99 g/mol
Exact Mass478.12
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)C1=C(C(=O)c2ccc3c(c2Cl)CCS3)C(=O)CCC1
InChIInChI=1S/C24H27ClO6S/c1-5-30-22(28)19(23(29)31-24(2,3)4)14-7-6-8-16(26)18(14)21(27)15-9-10-17-13(20(15)25)11-12-32-17/h9-10,19H,5-8,11-12H2,1-4H3
InChIKeyMDKHUIUUMKMVDW-UHFFFAOYSA-N
XLogP4.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one
CID 139896618
3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 139911846
3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737369
ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate
CID 117345026
3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737411
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
CID 20737358
2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
CID 139911848
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one
CID 20737335
ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
CID 25032997
[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine
CID 142105853
3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
CID 70600164

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate (CID 139896649) is 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate is CCOC(=O)C(C(=O)OC(C)(C)C)C1=C(C(=O)c2ccc3c(c2Cl)CCS3)C(=O)CCC1.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate?
The InChIKey is MDKHUIUUMKMVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClO6S/c1-5-30-22(28)19(23(29)31-24(2,3)4)14-7-6-8-16(26)18(14)21(27)15-9-10-17-13(20(15)25)11-12-32-17/h9-10,19H,5-8,11-12H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate?
3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate has a molecular weight of 478.99 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate is sourced from PubChem (CID 139896649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).