5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C12H15NO2S — CID 84617915

IUPAC5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccccc2N1CCCO
InChIInChI=1S/C12H15NO2S/c14-8-3-7-13-10-4-1-2-5-11(10)16-9-6-12(13)15/h1-2,4-5,14H,3,6-9H2
InChIKeyZARCCODJVGJOGC-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.90
Rot. Bonds3

About 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one

5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 84617915) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID84617915
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccccc2N1CCCO
InChIInChI=1S/C12H15NO2S/c14-8-3-7-13-10-4-1-2-5-11(10)16-9-6-12(13)15/h1-2,4-5,14H,3,6-9H2
InChIKeyZARCCODJVGJOGC-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953804
5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70535026
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
1-(4-hydroxybutyl)-3,4-dihydroquinolin-2-one
CID 43509835
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20881576
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 6620021
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617917
N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
CID 22053761
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20881599
5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 166631783
N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
CID 20763097

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 84617915) is 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one is O=C1CCSc2ccccc2N1CCCO.
What is the InChIKey of 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is ZARCCODJVGJOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-8-3-7-13-10-4-1-2-5-11(10)16-9-6-12(13)15/h1-2,4-5,14H,3,6-9H2.
What are the key properties of 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 237.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 84617915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).