methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate

C15H15BrO5S — CID 162427295

IUPACmethyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1sc2cc(OC)c(OC)cc2c1Br
InChIInChI=1S/C15H15BrO5S/c1-19-10-6-8-12(7-11(10)20-2)22-15(14(8)16)9(17)4-5-13(18)21-3/h6-7H,4-5H2,1-3H3
InChIKeyGLCXRTPIWYHZSO-UHFFFAOYSA-N
MW387.25 g/mol
LogP3.82
Rot. Bonds6

About methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate

methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate (PubChem CID 162427295) has the molecular formula C15H15BrO5S and a molecular weight of 387.25 g/mol. Its IUPAC name is methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
PubChem CID162427295
Molecular FormulaC15H15BrO5S
Molecular Weight387.25 g/mol
Exact Mass385.98
IUPAC Namemethyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1sc2cc(OC)c(OC)cc2c1Br
InChIInChI=1S/C15H15BrO5S/c1-19-10-6-8-12(7-11(10)20-2)22-15(14(8)16)9(17)4-5-13(18)21-3/h6-7H,4-5H2,1-3H3
InChIKeyGLCXRTPIWYHZSO-UHFFFAOYSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[3-(3-aminopropoxy)-5,6-dimethoxy-1-benzothiophen-2-yl]-4-oxobutanoate
CID 166928750
methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 166928745
methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
methyl 4-[3-(1-bromopropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
CID 155676025
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
3-chloro-5,6-dimethoxy-1-benzothiophene-2-carboxamide
CID 70525863
methyl 4-[3-(1-hydroxypropyl)-6-methyl-1-benzothiophen-2-yl]-4-oxobutanoate
CID 155676029
1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one
CID 58057303
methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate
CID 164708076
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate
CID 63631326

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate (CID 162427295) is methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1sc2cc(OC)c(OC)cc2c1Br.
What is the InChIKey of methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The InChIKey is GLCXRTPIWYHZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO5S/c1-19-10-6-8-12(7-11(10)20-2)22-15(14(8)16)9(17)4-5-13(18)21-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate has a molecular weight of 387.25 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 162427295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).