ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate

C18H15BrO2S — CID 135027677

IUPACethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(C)cc2c1-c1cccc(Br)c1
InChIInChI=1S/C18H15BrO2S/c1-3-21-18(20)17-16(12-5-4-6-13(19)10-12)14-9-11(2)7-8-15(14)22-17/h4-10H,3H2,1-2H3
InChIKeyPOXOPCMLYTYDOC-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.82
Rot. Bonds3

About ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate

ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate (PubChem CID 135027677) has the molecular formula C18H15BrO2S and a molecular weight of 375.29 g/mol. Its IUPAC name is ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate
PubChem CID135027677
Molecular FormulaC18H15BrO2S
Molecular Weight375.29 g/mol
Exact Mass374.00
IUPAC Nameethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(C)cc2c1-c1cccc(Br)c1
InChIInChI=1S/C18H15BrO2S/c1-3-21-18(20)17-16(12-5-4-6-13(19)10-12)14-9-11(2)7-8-15(14)22-17/h4-10H,3H2,1-2H3
InChIKeyPOXOPCMLYTYDOC-UHFFFAOYSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 131867355
ethyl 2-(3-bromophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
CID 166039163
2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone
CID 132576573
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
ethyl 2-amino-5-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 53271409
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 118444655
ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate
CID 170885651
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
CID 118156082
ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
CID 57428257
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
CID 1038250

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate (CID 135027677) is ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(C)cc2c1-c1cccc(Br)c1.
What is the InChIKey of ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is POXOPCMLYTYDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2S/c1-3-21-18(20)17-16(12-5-4-6-13(19)10-12)14-9-11(2)7-8-15(14)22-17/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate?
ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 375.29 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135027677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).