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

C17H17NO2S — CID 6622940

IUPAC2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1
InChIInChI=1S/C17H17NO2S/c1-18-14-5-3-4-6-15(14)21-16(11-17(18)19)12-7-9-13(20-2)10-8-12/h3-10,16H,11H2,1-2H3
InChIKeyGPQQVYUCMXALPW-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.90
Rot. Bonds2

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

2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 6622940) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID6622940
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1
InChIInChI=1S/C17H17NO2S/c1-18-14-5-3-4-6-15(14)21-16(11-17(18)19)12-7-9-13(20-2)10-8-12/h3-10,16H,11H2,1-2H3
InChIKeyGPQQVYUCMXALPW-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 6622940) is 2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is GPQQVYUCMXALPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-18-14-5-3-4-6-15(14)21-16(11-17(18)19)12-7-9-13(20-2)10-8-12/h3-10,16H,11H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 299.40 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 6622940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).