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

C18H15Cl2NOS — CID 42643451

IUPAC1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2NOS/c1-10-17(11(2)22)18(12-3-5-13(19)6-4-12)23-16-8-7-14(20)9-15(16)21-10/h3-9,18,21H,1-2H3
InChIKeyAHURKCUSPHKHHO-UHFFFAOYSA-N
MW364.30 g/mol
LogP6.12
Rot. Bonds2

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

1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (PubChem CID 42643451) has the molecular formula C18H15Cl2NOS and a molecular weight of 364.30 g/mol. Its IUPAC name is 1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
PubChem CID42643451
Molecular FormulaC18H15Cl2NOS
Molecular Weight364.30 g/mol
Exact Mass363.03
IUPAC Name1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2NOS/c1-10-17(11(2)22)18(12-3-5-13(19)6-4-12)23-16-8-7-14(20)9-15(16)21-10/h3-9,18,21H,1-2H3
InChIKeyAHURKCUSPHKHHO-UHFFFAOYSA-N
XLogP6.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.30
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[5-chloro-2-(phenylsulfanyl)phenyl]-2-phenylacetamide
CID 2480386
2-(4-Chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
CID 10759976
7-Chloro-2-(4-chlorophenyl)-1,2,3,10-tetrahydrophenothiazin-4-one
CID 10832464
N-(5-chloro-2-(phenylthio)phenyl)benzamide
CID 11702854
1-[2-(2-Chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643450
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-[7-Chloro-2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643456
1-[2-(4-Chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42646819
1-[4-Methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42647047

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The IUPAC name of 1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (CID 42643451) is 1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The canonical SMILES for 1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is CC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The InChIKey is AHURKCUSPHKHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NOS/c1-10-17(11(2)22)18(12-3-5-13(19)6-4-12)23-16-8-7-14(20)9-15(16)21-10/h3-9,18,21H,1-2H3.
What are the key properties of 1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
1-[7-chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone has a molecular weight of 364.30 g/mol, XLogP of 6.12, 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-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is sourced from PubChem (CID 42643451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).