5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C13H18N2OS — CID 70535026

IUPAC5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN(C)CCN1C(=O)CCSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-14(2)8-9-15-11-5-3-4-6-12(11)17-10-7-13(15)16/h3-6H,7-10H2,1-2H3
InChIKeyLUJSTQMYFGYNDI-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.08
Rot. Bonds3

About 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 70535026) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID70535026
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN(C)CCN1C(=O)CCSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-14(2)8-9-15-11-5-3-4-6-12(11)17-10-7-13(15)16/h3-6H,7-10H2,1-2H3
InChIKeyLUJSTQMYFGYNDI-UHFFFAOYSA-N
XLogP2.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 70535026) is 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one is CN(C)CCN1C(=O)CCSc2ccccc21.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is LUJSTQMYFGYNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-14(2)8-9-15-11-5-3-4-6-12(11)17-10-7-13(15)16/h3-6H,7-10H2,1-2H3.
What are the key properties of 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 250.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 70535026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).