1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone

C18H14Cl3NOS — CID 42643456

IUPAC1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl3NOS/c1-9-17(10(2)23)18(13-5-3-11(19)7-14(13)21)24-16-6-4-12(20)8-15(16)22-9/h3-8,18,22H,1-2H3
InChIKeyOUIVFISFLXIBIU-UHFFFAOYSA-N
MW398.74 g/mol
LogP6.77
Rot. Bonds2

About 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone

1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (PubChem CID 42643456) has the molecular formula C18H14Cl3NOS and a molecular weight of 398.74 g/mol. Its IUPAC name is 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
PubChem CID42643456
Molecular FormulaC18H14Cl3NOS
Molecular Weight398.74 g/mol
Exact Mass396.99
IUPAC Name1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl3NOS/c1-9-17(10(2)23)18(13-5-3-11(19)7-14(13)21)24-16-6-4-12(20)8-15(16)22-9/h3-8,18,22H,1-2H3
InChIKeyOUIVFISFLXIBIU-UHFFFAOYSA-N
XLogP6.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone with MolForge

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Related Compounds

7-Chloro-2-(2,4-dichlorophenyl)-1,2,3,10-tetrahydrophenothiazin-4-one
CID 10596924
2-(2,4-Dichlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
CID 11794141
1-[2-(2-Chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643450
1-[7-Chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643451
1-[7-Chloro-2-(2-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643452
1-(7-Chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
CID 42643453
1-[7-Chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643454
1-[2-(4-Bromophenyl)-7-chloro-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643455
1-[2-(4-Chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42646819
1-(4-Methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
CID 42647049
1-[2-(2,4-Dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42647052
1-[7-Chloro-4-methyl-2-(4-nitrophenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42647053

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The IUPAC name of 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (CID 42643456) is 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The canonical SMILES for 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is CC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The InChIKey is OUIVFISFLXIBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NOS/c1-9-17(10(2)23)18(13-5-3-11(19)7-14(13)21)24-16-6-4-12(20)8-15(16)22-9/h3-8,18,22H,1-2H3.
What are the key properties of 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone has a molecular weight of 398.74 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is sourced from PubChem (CID 42643456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).