2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C18H18Cl2N2OS — CID 24541570

IUPAC2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCc1cc(Cl)c(CC(=O)N2CCC(C)Sc3ccccc32)c(Cl)n1
InChIInChI=1S/C18H18Cl2N2OS/c1-11-9-14(19)13(18(20)21-11)10-17(23)22-8-7-12(2)24-16-6-4-3-5-15(16)22/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyLFDSITJERDIIOS-UHFFFAOYSA-N
MW381.33 g/mol
LogP5.16
Rot. Bonds2

About 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 24541570) has the molecular formula C18H18Cl2N2OS and a molecular weight of 381.33 g/mol. Its IUPAC name is 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID24541570
Molecular FormulaC18H18Cl2N2OS
Molecular Weight381.33 g/mol
Exact Mass380.05
IUPAC Name2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCc1cc(Cl)c(CC(=O)N2CCC(C)Sc3ccccc32)c(Cl)n1
InChIInChI=1S/C18H18Cl2N2OS/c1-11-9-14(19)13(18(20)21-11)10-17(23)22-8-7-12(2)24-16-6-4-3-5-15(16)22/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyLFDSITJERDIIOS-UHFFFAOYSA-N
XLogP5.16
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.33
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 24541570) is 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is Cc1cc(Cl)c(CC(=O)N2CCC(C)Sc3ccccc32)c(Cl)n1.
What is the InChIKey of 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is LFDSITJERDIIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2OS/c1-11-9-14(19)13(18(20)21-11)10-17(23)22-8-7-12(2)24-16-6-4-3-5-15(16)22/h3-6,9,12H,7-8,10H2,1-2H3.
What are the key properties of 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 381.33 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 24541570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).