2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C10H11BrO2S — CID 82374905

IUPAC2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2sc(Br)c(C(=O)O)c2C1
InChIInChI=1S/C10H11BrO2S/c1-5-2-3-7-6(4-5)8(10(12)13)9(11)14-7/h5H,2-4H2,1H3,(H,12,13)
InChIKeyJRINECJCFUAIBU-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.33
Rot. Bonds1

About 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 82374905) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID82374905
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2sc(Br)c(C(=O)O)c2C1
InChIInChI=1S/C10H11BrO2S/c1-5-2-3-7-6(4-5)8(10(12)13)9(11)14-7/h5H,2-4H2,1H3,(H,12,13)
InChIKeyJRINECJCFUAIBU-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 114748348
tert-butyl 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 70427663
(5R)-2-[(4-bromobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991863
(5R)-2-benzamido-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991855
(5R)-5-methyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7090873
2-(methanesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 82096771
ethyl (5S)-5-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 930585
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4596701
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
5,7-dibromo-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 63462327
2-[(5-chlorothiophene-2-carbonyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4317068

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 82374905) is 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC1CCc2sc(Br)c(C(=O)O)c2C1.
What is the InChIKey of 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is JRINECJCFUAIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-5-2-3-7-6(4-5)8(10(12)13)9(11)14-7/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 275.17 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 82374905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).