methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate

C16H15BrO5S — CID 166928745

IUPACmethyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1C(=O)c1sc2cc(OC)c(OC)cc2c1Br
InChIInChI=1S/C16H15BrO5S/c1-20-10-5-9-12(6-11(10)21-2)23-15(13(9)17)14(18)7-4-8(7)16(19)22-3/h5-8H,4H2,1-3H3
InChIKeyPMGJJGWAOYHWJL-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.67
Rot. Bonds5

About methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate

methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate (PubChem CID 166928745) has the molecular formula C16H15BrO5S and a molecular weight of 399.26 g/mol. Its IUPAC name is methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate
PubChem CID166928745
Molecular FormulaC16H15BrO5S
Molecular Weight399.26 g/mol
Exact Mass397.98
IUPAC Namemethyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1C(=O)c1sc2cc(OC)c(OC)cc2c1Br
InChIInChI=1S/C16H15BrO5S/c1-20-10-5-9-12(6-11(10)21-2)23-15(13(9)17)14(18)7-4-8(7)16(19)22-3/h5-8H,4H2,1-3H3
InChIKeyPMGJJGWAOYHWJL-UHFFFAOYSA-N
XLogP3.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3-bromo-5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 162427295
3-chloro-5,6-dimethoxy-1-benzothiophene-2-carboxamide
CID 70525863
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
5,6-dimethoxy-3-[(2R)-1-phenylpropan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
CID 69354701
3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 69182731
5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid
CID 14673573
3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride
CID 94732896
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
3-cyclohexyloxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 11235067
5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 161032116
methyl 2-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 10060402

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate (CID 166928745) is methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate is COC(=O)C1CC1C(=O)c1sc2cc(OC)c(OC)cc2c1Br.
What is the InChIKey of methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is PMGJJGWAOYHWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO5S/c1-20-10-5-9-12(6-11(10)21-2)23-15(13(9)17)14(18)7-4-8(7)16(19)22-3/h5-8H,4H2,1-3H3.
What are the key properties of methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate?
methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 399.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-5,6-dimethoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 166928745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).