1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione

C14H14O4S — CID 114910183

IUPAC1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione
SMILESCOC(OC)C(=O)CC(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H14O4S/c1-17-14(18-2)11(16)8-10(15)13-7-9-5-3-4-6-12(9)19-13/h3-7,14H,8H2,1-2H3
InChIKeyLDZATWWXKXTQQH-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.66
Rot. Bonds6

About 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione

1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione (PubChem CID 114910183) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione
PubChem CID114910183
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione
SMILESCOC(OC)C(=O)CC(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H14O4S/c1-17-14(18-2)11(16)8-10(15)13-7-9-5-3-4-6-12(9)19-13/h3-7,14H,8H2,1-2H3
InChIKeyLDZATWWXKXTQQH-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid
CID 106107256
1-(1-benzothiophen-2-yl)-3-(furan-2-yl)propane-1,3-dione
CID 114910186
bis(1-benzothiophen-2-yl)methanone
CID 5330534
1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965164
tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione?
The IUPAC name of 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione (CID 114910183) is 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione is COC(OC)C(=O)CC(=O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione?
The InChIKey is LDZATWWXKXTQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-17-14(18-2)11(16)8-10(15)13-7-9-5-3-4-6-12(9)19-13/h3-7,14H,8H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione?
1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione has a molecular weight of 278.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione is sourced from PubChem (CID 114910183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).