7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one

C14H10BrNO2S — CID 107960058

IUPAC7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C(c1csc(Br)c1)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C14H10BrNO2S/c15-12-6-10(7-19-12)13(17)9-2-1-8-3-4-16-14(18)11(8)5-9/h1-2,5-7H,3-4H2,(H,16,18)
InChIKeyJTPSUVUDVHHLBY-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.03
Rot. Bonds2

About 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one

7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 107960058) has the molecular formula C14H10BrNO2S and a molecular weight of 336.21 g/mol. Its IUPAC name is 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID107960058
Molecular FormulaC14H10BrNO2S
Molecular Weight336.21 g/mol
Exact Mass334.96
IUPAC Name7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C(c1csc(Br)c1)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C14H10BrNO2S/c15-12-6-10(7-19-12)13(17)9-2-1-8-3-4-16-14(18)11(8)5-9/h1-2,5-7H,3-4H2,(H,16,18)
InChIKeyJTPSUVUDVHHLBY-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-bromo-3-chlorobenzoyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 81290147
8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 107960163
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330
7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 82984569
7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107964295
8-(5-methylthiophene-2-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525377
8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525367
8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 113422794
N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)thiophene-3-carboxamide
CID 56764977
6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 114021023
7-(piperidine-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 64813460
8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 113422785

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 107960058) is 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C(c1csc(Br)c1)c1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is JTPSUVUDVHHLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2S/c15-12-6-10(7-19-12)13(17)9-2-1-8-3-4-16-14(18)11(8)5-9/h1-2,5-7H,3-4H2,(H,16,18).
What are the key properties of 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 336.21 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromothiophene-3-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 107960058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).