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

C14H14O4S — CID 90092478

IUPAC1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione
SMILESCOC(CC(=O)C(=O)c1csc2ccccc12)OC
InChIInChI=1S/C14H14O4S/c1-17-13(18-2)7-11(15)14(16)10-8-19-12-6-4-3-5-9(10)12/h3-6,8,13H,7H2,1-2H3
InChIKeyZQJOQERFUMIMMD-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.66
Rot. Bonds6

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

1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione (PubChem CID 90092478) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione
PubChem CID90092478
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione
SMILESCOC(CC(=O)C(=O)c1csc2ccccc12)OC
InChIInChI=1S/C14H14O4S/c1-17-13(18-2)7-11(15)14(16)10-8-19-12-6-4-3-5-9(10)12/h3-6,8,13H,7H2,1-2H3
InChIKeyZQJOQERFUMIMMD-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide
CID 136559478
ethyl 1-benzothiophene-3-carboxylate
CID 898679
1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
CID 114201676
N-(2,2-diethoxyethyl)-1-benzothiophene-3-carboxamide
CID 112723140
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
N-(2-hydroxy-3-methoxypropyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 55012559
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
methyl (3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoate
CID 102175267
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione (CID 90092478) is 1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione is COC(CC(=O)C(=O)c1csc2ccccc12)OC.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione?
The InChIKey is ZQJOQERFUMIMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-17-13(18-2)7-11(15)14(16)10-8-19-12-6-4-3-5-9(10)12/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione?
1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-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-3-yl)-4,4-dimethoxybutane-1,2-dione is sourced from PubChem (CID 90092478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).