methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate

C13H11BrO3S — CID 166823964

IUPACmethyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccc2scc(Br)c2c1
InChIInChI=1S/C13H11BrO3S/c1-16-6-10(13(15)17-2)8-3-4-12-9(5-8)11(14)7-18-12/h3-7H,1-2H3/b10-6+
InChIKeyFIHCVNHFCMRSHA-UXBLZVDNSA-N
MW327.20 g/mol
LogP3.82
Rot. Bonds3

About methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate

methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate (PubChem CID 166823964) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate
PubChem CID166823964
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Namemethyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccc2scc(Br)c2c1
InChIInChI=1S/C13H11BrO3S/c1-16-6-10(13(15)17-2)8-3-4-12-9(5-8)11(14)7-18-12/h3-7H,1-2H3/b10-6+
InChIKeyFIHCVNHFCMRSHA-UXBLZVDNSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-methoxy-2-(4-methylphenyl)prop-2-enoate
CID 11074540
dimethyl 2-(3-bromo-1-benzothiophen-5-yl)propanedioate
CID 166823950
methyl 3-hydroxy-1-benzothiophene-5-carboxylate
CID 123493767
methyl 2-(8-bromodibenzothiophen-2-yl)-2-oxoacetate
CID 172755273
methyl (E)-2-(2,5-dimethylphenyl)-3-methoxyprop-2-enoate
CID 67563358
methyl 3-methoxy-2-(7-methyl-1-benzothiophen-3-yl)prop-2-enoate
CID 54316426
methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate
CID 10686700
methyl 3-methoxy-2-[5-[[(2-methyl-1-pyridin-2-ylprop-1-enyl)amino]oxymethyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 57168830
methyl 3-(4-hydroxyphenyl)-1-benzothiophene-5-carboxylate
CID 59509375
methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate
CID 67883668
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 59038378
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate (CID 166823964) is methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccc2scc(Br)c2c1.
What is the InChIKey of methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate?
The InChIKey is FIHCVNHFCMRSHA-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-16-6-10(13(15)17-2)8-3-4-12-9(5-8)11(14)7-18-12/h3-7H,1-2H3/b10-6+.
What are the key properties of methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate?
methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate has a molecular weight of 327.20 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(3-bromo-1-benzothiophen-5-yl)-3-methoxyprop-2-enoate is sourced from PubChem (CID 166823964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).