1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone

C17H17ClN2OS — CID 154843960

IUPAC1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone
SMILESCc1ccncc1CC(=O)N1CCCSc2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN2OS/c1-12-5-6-19-11-13(12)9-17(21)20-7-2-8-22-16-10-14(18)3-4-15(16)20/h3-6,10-11H,2,7-9H2,1H3
InChIKeySEQMBZCKRSVPTG-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.11
Rot. Bonds2

About 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone

1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone (PubChem CID 154843960) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone
PubChem CID154843960
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone
SMILESCc1ccncc1CC(=O)N1CCCSc2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN2OS/c1-12-5-6-19-11-13(12)9-17(21)20-7-2-8-22-16-10-14(18)3-4-15(16)20/h3-6,10-11H,2,7-9H2,1H3
InChIKeySEQMBZCKRSVPTG-UHFFFAOYSA-N
XLogP4.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone (CID 154843960) is 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone is Cc1ccncc1CC(=O)N1CCCSc2cc(Cl)ccc21.
What is the InChIKey of 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone?
The InChIKey is SEQMBZCKRSVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-12-5-6-19-11-13(12)9-17(21)20-7-2-8-22-16-10-14(18)3-4-15(16)20/h3-6,10-11H,2,7-9H2,1H3.
What are the key properties of 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone?
1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone has a molecular weight of 332.86 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 154843960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).