2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C20H23NO2S — CID 18272818

IUPAC2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCC(C)Sc3ccccc32)c1
InChIInChI=1S/C20H23NO2S/c1-14-8-9-15(2)18(12-14)23-13-20(22)21-11-10-16(3)24-19-7-5-4-6-17(19)21/h4-9,12,16H,10-11,13H2,1-3H3
InChIKeyNNTHZMHSRDVDQJ-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.60
Rot. Bonds3

About 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 18272818) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID18272818
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCC(C)Sc3ccccc32)c1
InChIInChI=1S/C20H23NO2S/c1-14-8-9-15(2)18(12-14)23-13-20(22)21-11-10-16(3)24-19-7-5-4-6-17(19)21/h4-9,12,16H,10-11,13H2,1-3H3
InChIKeyNNTHZMHSRDVDQJ-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone with MolForge

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Related Compounds

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7467527
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 4884992
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate
CID 56808989
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393174
2-(2-methoxyphenoxy)-1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 110738067

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 18272818) is 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is Cc1ccc(C)c(OCC(=O)N2CCC(C)Sc3ccccc32)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is NNTHZMHSRDVDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-14-8-9-15(2)18(12-14)23-13-20(22)21-11-10-16(3)24-19-7-5-4-6-17(19)21/h4-9,12,16H,10-11,13H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 341.48 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 18272818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).