1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

C15H14BrNO2S — CID 106903137

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(Cc2cc(Br)cs2)C1
InChIInChI=1S/C15H14BrNO2S/c16-12-6-13(20-9-12)8-17-7-11(15(18)19)5-10-3-1-2-4-14(10)17/h1-4,6,9,11H,5,7-8H2,(H,18,19)
InChIKeyXPKORHMSXRWDAI-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.77
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 106903137) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID106903137
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(Cc2cc(Br)cs2)C1
InChIInChI=1S/C15H14BrNO2S/c16-12-6-13(20-9-12)8-17-7-11(15(18)19)5-10-3-1-2-4-14(10)17/h1-4,6,9,11H,5,7-8H2,(H,18,19)
InChIKeyXPKORHMSXRWDAI-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565505
1-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902992
1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903104
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903130
1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903040
1-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903042
1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 167922860
(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
2-(3-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 119958653

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 106903137) is 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2N(Cc2cc(Br)cs2)C1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is XPKORHMSXRWDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-12-6-13(20-9-12)8-17-7-11(15(18)19)5-10-3-1-2-4-14(10)17/h1-4,6,9,11H,5,7-8H2,(H,18,19).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 352.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 106903137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).