methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate

C21H15BrO3S — CID 11144400

IUPACmethyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate
SMILESCOC(=O)c1c(O)cc(-c2ccc(Br)cc2)c2c1-c1ccccc1SC2
InChIInChI=1S/C21H15BrO3S/c1-25-21(24)20-17(23)10-15(12-6-8-13(22)9-7-12)16-11-26-18-5-3-2-4-14(18)19(16)20/h2-10,23H,11H2,1H3
InChIKeyHVHDNNJQRZJWJK-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.88
Rot. Bonds2

About methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate

methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate (PubChem CID 11144400) has the molecular formula C21H15BrO3S and a molecular weight of 427.32 g/mol. Its IUPAC name is methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate
PubChem CID11144400
Molecular FormulaC21H15BrO3S
Molecular Weight427.32 g/mol
Exact Mass425.99
IUPAC Namemethyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate
SMILESCOC(=O)c1c(O)cc(-c2ccc(Br)cc2)c2c1-c1ccccc1SC2
InChIInChI=1S/C21H15BrO3S/c1-25-21(24)20-17(23)10-15(12-6-8-13(22)9-7-12)16-11-26-18-5-3-2-4-14(18)19(16)20/h2-10,23H,11H2,1H3
InChIKeyHVHDNNJQRZJWJK-UHFFFAOYSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate
CID 123911729
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 3-bromo-5-(2-hydroxyphenyl)benzoate
CID 175028755
methyl 2-(4-acetylphenyl)-6-hydroxybenzoate
CID 102434886
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 3-bromo-5-hydroxy-4-phenylbenzoate
CID 134986293
methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate
CID 23147058
methyl 2-(4-bromophenyl)-3-methylindolizine-1-carboxylate
CID 102142816
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
1-benzothiophen-3-one
CID 10986413

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate?
The IUPAC name of methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate (CID 11144400) is methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate.
What is the SMILES notation for methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate?
The canonical SMILES for methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate is COC(=O)c1c(O)cc(-c2ccc(Br)cc2)c2c1-c1ccccc1SC2.
What is the InChIKey of methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate?
The InChIKey is HVHDNNJQRZJWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO3S/c1-25-21(24)20-17(23)10-15(12-6-8-13(22)9-7-12)16-11-26-18-5-3-2-4-14(18)19(16)20/h2-10,23H,11H2,1H3.
What are the key properties of methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate?
methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate has a molecular weight of 427.32 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate is sourced from PubChem (CID 11144400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).