7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid

C20H13BrO2S — CID 59364297

IUPAC7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid
SMILESCc1c(C(=O)O)cc2cc(-c3cc4ccccc4s3)ccc2c1Br
InChIInChI=1S/C20H13BrO2S/c1-11-16(20(22)23)9-14-8-13(6-7-15(14)19(11)21)18-10-12-4-2-3-5-17(12)24-18/h2-10H,1H3,(H,22,23)
InChIKeyBHHDRINAOJYBNK-UHFFFAOYSA-N
MW397.29 g/mol
LogP6.49
Rot. Bonds2

About 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid

7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid (PubChem CID 59364297) has the molecular formula C20H13BrO2S and a molecular weight of 397.29 g/mol. Its IUPAC name is 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid
PubChem CID59364297
Molecular FormulaC20H13BrO2S
Molecular Weight397.29 g/mol
Exact Mass395.98
IUPAC Name7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid
SMILESCc1c(C(=O)O)cc2cc(-c3cc4ccccc4s3)ccc2c1Br
InChIInChI=1S/C20H13BrO2S/c1-11-16(20(22)23)9-14-8-13(6-7-15(14)19(11)21)18-10-12-4-2-3-5-17(12)24-18/h2-10H,1H3,(H,22,23)
InChIKeyBHHDRINAOJYBNK-UHFFFAOYSA-N
XLogP6.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.29
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid?
The IUPAC name of 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid (CID 59364297) is 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid?
The canonical SMILES for 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid is Cc1c(C(=O)O)cc2cc(-c3cc4ccccc4s3)ccc2c1Br.
What is the InChIKey of 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid?
The InChIKey is BHHDRINAOJYBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO2S/c1-11-16(20(22)23)9-14-8-13(6-7-15(14)19(11)21)18-10-12-4-2-3-5-17(12)24-18/h2-10H,1H3,(H,22,23).
What are the key properties of 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid?
7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid has a molecular weight of 397.29 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-2-yl)-4-bromo-3-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 59364297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).