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

C19H21NO2S — CID 4145870

IUPAC2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCCN1C(=O)CC(c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-3-12-20-16-6-4-5-7-17(16)23-18(13-19(20)21)14-8-10-15(22-2)11-9-14/h4-11,18H,3,12-13H2,1-2H3
InChIKeyWVMFOUVEJLXUEA-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.68
Rot. Bonds4

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

2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 4145870) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID4145870
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCCN1C(=O)CC(c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-3-12-20-16-6-4-5-7-17(16)23-18(13-19(20)21)14-8-10-15(22-2)11-9-14/h4-11,18H,3,12-13H2,1-2H3
InChIKeyWVMFOUVEJLXUEA-UHFFFAOYSA-N
XLogP4.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diltiazem
CID 39186
Diltiazem Hydrochloride
CID 62920
3-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
CID 3076
3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one, (2S,3S)-
CID 2733673
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1)
CID 214464
Deacetyldiltiazem
CID 91638
N-Demethyldiltiazem
CID 107891
L-(cis)-diltiazem
CID 198107
1,3,4,5-Tetrahydro-1-((4-methoxyphenyl)methyl)-2H-1-benzazepin-2-one
CID 1474984
5-[2-(Dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 11068728
[5-[2-(Dimethylamino)ethyl]-8-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 13754587
S-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] ethanethioate
CID 14277614

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 4145870) is 2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one is CCCN1C(=O)CC(c2ccc(OC)cc2)Sc2ccccc21.
What is the InChIKey of 2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is WVMFOUVEJLXUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-3-12-20-16-6-4-5-7-17(16)23-18(13-19(20)21)14-8-10-15(22-2)11-9-14/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 327.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 4145870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).