2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid

C15H13BrO2S — CID 65408531

IUPAC2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(Cc2sccc2Br)Cc2ccccc2C1
InChIInChI=1S/C15H13BrO2S/c16-12-5-6-19-13(12)9-15(14(17)18)7-10-3-1-2-4-11(10)8-15/h1-6H,7-9H2,(H,17,18)
InChIKeySDTGNENDCRRSSV-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.92
Rot. Bonds3

About 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid

2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 65408531) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID65408531
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(Cc2sccc2Br)Cc2ccccc2C1
InChIInChI=1S/C15H13BrO2S/c16-12-5-6-19-13(12)9-15(14(17)18)7-10-3-1-2-4-11(10)8-15/h1-6H,7-9H2,(H,17,18)
InChIKeySDTGNENDCRRSSV-UHFFFAOYSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methylphenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 65406805
2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 65409108
2-[(3-methylphenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 65407765
1-[(3-bromothiophen-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148670
2-[(3-chloro-4-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 103041925
2-(2-methylpropyl)-1,3-dihydroindene-2-carboxylic acid
CID 65407568
2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid
CID 15814378
3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid
CID 65430568
3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene
CID 66049420
1-(2-bromophenyl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 62828798
2-(cyclobutylmethyl)-1,3-dihydroindene-2-carboxylic acid
CID 79429733
1-[[(3-bromothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81367156

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid (CID 65408531) is 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid is O=C(O)C1(Cc2sccc2Br)Cc2ccccc2C1.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is SDTGNENDCRRSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c16-12-5-6-19-13(12)9-15(14(17)18)7-10-3-1-2-4-11(10)8-15/h1-6H,7-9H2,(H,17,18).
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid?
2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 337.24 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 65408531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).