5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one

C12H15NOS — CID 43953804

IUPAC5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCCN1C(=O)CCSc2ccccc21
InChIInChI=1S/C12H15NOS/c1-2-8-13-10-5-3-4-6-11(10)15-9-7-12(13)14/h3-6H,2,7-9H2,1H3
InChIKeyPEKYKUWDGQLYAR-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.93
Rot. Bonds2

About 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one

5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 43953804) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID43953804
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCCN1C(=O)CCSc2ccccc21
InChIInChI=1S/C12H15NOS/c1-2-8-13-10-5-3-4-6-11(10)15-9-7-12(13)14/h3-6H,2,7-9H2,1H3
InChIKeyPEKYKUWDGQLYAR-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70535026
5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617915
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617917
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 6620021
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953611
4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one
CID 129255478
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20881576
5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 166631783
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953612
2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 4145870

Frequently Asked Questions

What is the IUPAC name of 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 43953804) is 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one is CCCN1C(=O)CCSc2ccccc21.
What is the InChIKey of 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is PEKYKUWDGQLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-8-13-10-5-3-4-6-11(10)15-9-7-12(13)14/h3-6H,2,7-9H2,1H3.
What are the key properties of 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 221.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 43953804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).