3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone

C17H17NO2S — CID 17497583

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C17H17NO2S/c1-20-14-9-7-13(8-10-14)17(19)18-11-4-12-21-16-6-3-2-5-15(16)18/h2-3,5-10H,4,11-12H2,1H3
InChIKeyLPQCBZUOEDFLHH-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.84
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone (PubChem CID 17497583) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
PubChem CID17497583
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCSc3ccccc32)cc1
InChIInChI=1S/C17H17NO2S/c1-20-14-9-7-13(8-10-14)17(19)18-11-4-12-21-16-6-3-2-5-15(16)18/h2-3,5-10H,4,11-12H2,1H3
InChIKeyLPQCBZUOEDFLHH-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone 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

(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30779857
[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 17476213
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide
CID 39095283
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51065210
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[2-(4-methoxyphenoxy)ethylamino]propan-1-one
CID 14257615
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 17478657
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one
CID 38041136
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 26004710

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone (CID 17497583) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCSc3ccccc32)cc1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone?
The InChIKey is LPQCBZUOEDFLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-20-14-9-7-13(8-10-14)17(19)18-11-4-12-21-16-6-3-2-5-15(16)18/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone?
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone has a molecular weight of 299.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone is sourced from PubChem (CID 17497583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).