[7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

C23H27ClN2O3S — CID 70417408

IUPAC[7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCSc1ccc(C2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-15(27)29-22-20(16-5-8-19(30-4)9-6-16)14-17-13-18(24)7-10-21(17)26(23(22)28)12-11-25(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3
InChIKeyIZAYSYKHLZHSOT-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.23
Rot. Bonds6

About [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

[7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 70417408) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID70417408
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name[7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCSc1ccc(C2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-15(27)29-22-20(16-5-8-19(30-4)9-6-16)14-17-13-18(24)7-10-21(17)26(23(22)28)12-11-25(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3
InChIKeyIZAYSYKHLZHSOT-UHFFFAOYSA-N
XLogP4.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate 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 [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 70417408) is [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is CSc1ccc(C2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1.
What is the InChIKey of [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is IZAYSYKHLZHSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-15(27)29-22-20(16-5-8-19(30-4)9-6-16)14-17-13-18(24)7-10-21(17)26(23(22)28)12-11-25(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3.
What are the key properties of [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 447.00 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 70417408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).