2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H16BrNO2S — CID 65061974

IUPAC2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(c1ccc(Br)s1)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C16H16BrNO2S/c1-10(14-6-7-15(17)21-14)18-9-12-5-3-2-4-11(12)8-13(18)16(19)20/h2-7,10,13H,8-9H2,1H3,(H,19,20)
InChIKeyHALFCQYZVHZIPH-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.08
Rot. Bonds3

About 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65061974) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65061974
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(c1ccc(Br)s1)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C16H16BrNO2S/c1-10(14-6-7-15(17)21-14)18-9-12-5-3-2-4-11(12)8-13(18)16(19)20/h2-7,10,13H,8-9H2,1H3,(H,19,20)
InChIKeyHALFCQYZVHZIPH-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 55126274
2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061972
(3S)-2-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895990
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061393
2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061827
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875851
2-(1-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65062071
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65061974) is 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(c1ccc(Br)s1)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HALFCQYZVHZIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-10(14-6-7-15(17)21-14)18-9-12-5-3-2-4-11(12)8-13(18)16(19)20/h2-7,10,13H,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 366.28 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 65061974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).