4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one

C24H20BrN3O2S — CID 53060744

IUPAC4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one
SMILESO=C(CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C24H20BrN3O2S/c25-22-10-9-21(31-22)19-13-23(29)28(20-8-4-3-7-18(20)26-19)15-24(30)27-12-11-16-5-1-2-6-17(16)14-27/h1-10H,11-15H2
InChIKeyPUNMLTKWJVYCDG-UHFFFAOYSA-N
MW494.41 g/mol
LogP4.95
Rot. Bonds3

About 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one

4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one (PubChem CID 53060744) has the molecular formula C24H20BrN3O2S and a molecular weight of 494.41 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one
PubChem CID53060744
Molecular FormulaC24H20BrN3O2S
Molecular Weight494.41 g/mol
Exact Mass493.05
IUPAC Name4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one
SMILESO=C(CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C24H20BrN3O2S/c25-22-10-9-21(31-22)19-13-23(29)28(20-8-4-3-7-18(20)26-19)15-24(30)27-12-11-16-5-1-2-6-17(16)14-27/h1-10H,11-15H2
InChIKeyPUNMLTKWJVYCDG-UHFFFAOYSA-N
XLogP4.95
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026702
4-(5-bromothiophen-2-yl)-1-[(2-chloro-6-fluorophenyl)methyl]-3H-1,5-benzodiazepin-2-one
CID 53060604
(3aR,7aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2489759
(5S)-5-(2-bromophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 2099390
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(5-bromothiophen-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43227068
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4876009
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53004303
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
CID 4224691

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one (CID 53060744) is 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one is O=C(CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21)N1CCc2ccccc2C1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one?
The InChIKey is PUNMLTKWJVYCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2S/c25-22-10-9-21(31-22)19-13-23(29)28(20-8-4-3-7-18(20)26-19)15-24(30)27-12-11-16-5-1-2-6-17(16)14-27/h1-10H,11-15H2.
What are the key properties of 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one?
4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one has a molecular weight of 494.41 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53060744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).