1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone

C17H16Cl2N2OS — CID 86933717

IUPAC1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone
SMILESCC1CCN(C(=O)Cc2ccc(Cl)nc2)c2cc(Cl)ccc2S1
InChIInChI=1S/C17H16Cl2N2OS/c1-11-6-7-21(14-9-13(18)3-4-15(14)23-11)17(22)8-12-2-5-16(19)20-10-12/h2-5,9-11H,6-8H2,1H3
InChIKeyIWZYWYGJQWCGET-UHFFFAOYSA-N
MW367.30 g/mol
LogP4.85
Rot. Bonds2

About 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone

1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone (PubChem CID 86933717) has the molecular formula C17H16Cl2N2OS and a molecular weight of 367.30 g/mol. Its IUPAC name is 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone
PubChem CID86933717
Molecular FormulaC17H16Cl2N2OS
Molecular Weight367.30 g/mol
Exact Mass366.04
IUPAC Name1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone
SMILESCC1CCN(C(=O)Cc2ccc(Cl)nc2)c2cc(Cl)ccc2S1
InChIInChI=1S/C17H16Cl2N2OS/c1-11-6-7-21(14-9-13(18)3-4-15(14)23-11)17(22)8-12-2-5-16(19)20-10-12/h2-5,9-11H,6-8H2,1H3
InChIKeyIWZYWYGJQWCGET-UHFFFAOYSA-N
XLogP4.85
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.85
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 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone?
The IUPAC name of 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone (CID 86933717) is 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone?
The canonical SMILES for 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone is CC1CCN(C(=O)Cc2ccc(Cl)nc2)c2cc(Cl)ccc2S1.
What is the InChIKey of 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone?
The InChIKey is IWZYWYGJQWCGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2OS/c1-11-6-7-21(14-9-13(18)3-4-15(14)23-11)17(22)8-12-2-5-16(19)20-10-12/h2-5,9-11H,6-8H2,1H3.
What are the key properties of 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone?
1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone has a molecular weight of 367.30 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone is sourced from PubChem (CID 86933717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).