(4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone

C14H12BrNOS — CID 116562094

IUPAC(4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
SMILESO=C(c1cscc1Br)C1NCCc2ccccc21
InChIInChI=1S/C14H12BrNOS/c15-12-8-18-7-11(12)14(17)13-10-4-2-1-3-9(10)5-6-16-13/h1-4,7-8,13,16H,5-6H2
InChIKeyPNDGCEAKUVFVDQ-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.58
Rot. Bonds2

About (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone

(4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone (PubChem CID 116562094) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
PubChem CID116562094
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name(4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
SMILESO=C(c1cscc1Br)C1NCCc2ccccc21
InChIInChI=1S/C14H12BrNOS/c15-12-8-18-7-11(12)14(17)13-10-4-2-1-3-9(10)5-6-16-13/h1-4,7-8,13,16H,5-6H2
InChIKeyPNDGCEAKUVFVDQ-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116561967
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 122531352
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116562030
N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
1-prop-1-en-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 79177948
N-(2-bromo-4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 81270171
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
CID 83679707
N-(4-hydroxyphenyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107734433
2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 116561991

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The IUPAC name of (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone (CID 116562094) is (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone.
What is the SMILES notation for (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The canonical SMILES for (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone is O=C(c1cscc1Br)C1NCCc2ccccc21.
What is the InChIKey of (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The InChIKey is PNDGCEAKUVFVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS/c15-12-8-18-7-11(12)14(17)13-10-4-2-1-3-9(10)5-6-16-13/h1-4,7-8,13,16H,5-6H2.
What are the key properties of (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
(4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone has a molecular weight of 322.23 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone is sourced from PubChem (CID 116562094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).