4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione

C44H53ClN2O3S2 — CID 157485621

IUPAC4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione
SMILESCOc1cc2c(cc1OC)CN(C(=S)CCCc1ccc(C)c(C)c1)CC2.Cc1cc2c(cc1O)CN(C(=S)CCCc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C23H29NO2S.C21H24ClNOS/c1-16-8-9-18(12-17(16)2)6-5-7-23(27)24-11-10-19-13-21(25-3)22(26-4)14-20(19)15-24;1-15-12-17-5-3-11-23(14-18(17)13-20(15)24)21(25)6-2-4-16-7-9-19(22)10-8-16/h8-9,12-14H,5-7,10-11,15H2,1-4H3;7-10,12-13,24H,2-6,11,14H2,1H3
InChIKeyBWRHXIFJDYOCEE-UHFFFAOYSA-N
MW757.51 g/mol
LogP10.48
Rot. Bonds10

About 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione

4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione (PubChem CID 157485621) has the molecular formula C44H53ClN2O3S2 and a molecular weight of 757.51 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione
PubChem CID157485621
Molecular FormulaC44H53ClN2O3S2
Molecular Weight757.51 g/mol
Exact Mass756.32
IUPAC Name4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione
SMILESCOc1cc2c(cc1OC)CN(C(=S)CCCc1ccc(C)c(C)c1)CC2.Cc1cc2c(cc1O)CN(C(=S)CCCc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C23H29NO2S.C21H24ClNOS/c1-16-8-9-18(12-17(16)2)6-5-7-23(27)24-11-10-19-13-21(25-3)22(26-4)14-20(19)15-24;1-15-12-17-5-3-11-23(14-18(17)13-20(15)24)21(25)6-2-4-16-7-9-19(22)10-8-16/h8-9,12-14H,5-7,10-11,15H2,1-4H3;7-10,12-13,24H,2-6,11,14H2,1H3
InChIKeyBWRHXIFJDYOCEE-UHFFFAOYSA-N
XLogP10.48
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.51
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione?
The IUPAC name of 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione (CID 157485621) is 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione?
The canonical SMILES for 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione is COc1cc2c(cc1OC)CN(C(=S)CCCc1ccc(C)c(C)c1)CC2.Cc1cc2c(cc1O)CN(C(=S)CCCc1ccc(Cl)cc1)CCC2.
What is the InChIKey of 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione?
The InChIKey is BWRHXIFJDYOCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S.C21H24ClNOS/c1-16-8-9-18(12-17(16)2)6-5-7-23(27)24-11-10-19-13-21(25-3)22(26-4)14-20(19)15-24;1-15-12-17-5-3-11-23(14-18(17)13-20(15)24)21(25)6-2-4-16-7-9-19(22)10-8-16/h8-9,12-14H,5-7,10-11,15H2,1-4H3;7-10,12-13,24H,2-6,11,14H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione?
4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione has a molecular weight of 757.51 g/mol, XLogP of 10.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione is sourced from PubChem (CID 157485621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).