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

C18H15Cl2NOS — CID 42647052

IUPAC1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2NOS/c1-10-17(11(2)22)18(13-8-7-12(19)9-14(13)20)23-16-6-4-3-5-15(16)21-10/h3-9,18,21H,1-2H3
InChIKeyRPUCTVBVBNQBEK-UHFFFAOYSA-N
MW364.30 g/mol
LogP6.12
Rot. Bonds2

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

1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (PubChem CID 42647052) has the molecular formula C18H15Cl2NOS and a molecular weight of 364.30 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
PubChem CID42647052
Molecular FormulaC18H15Cl2NOS
Molecular Weight364.30 g/mol
Exact Mass363.03
IUPAC Name1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2NOS/c1-10-17(11(2)22)18(13-8-7-12(19)9-14(13)20)23-16-6-4-3-5-15(16)21-10/h3-9,18,21H,1-2H3
InChIKeyRPUCTVBVBNQBEK-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (CID 42647052) is 1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is CC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The InChIKey is RPUCTVBVBNQBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NOS/c1-10-17(11(2)22)18(13-8-7-12(19)9-14(13)20)23-16-6-4-3-5-15(16)21-10/h3-9,18,21H,1-2H3.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
1-[2-(2,4-dichlorophenyl)-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-[2-(2,4-dichlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is sourced from PubChem (CID 42647052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).