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

C18H19NO2S — CID 112781425

IUPAC1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
SMILESCC1CCN(C(=O)COc2ccccc2)c2ccccc2S1
InChIInChI=1S/C18H19NO2S/c1-14-11-12-19(16-9-5-6-10-17(16)22-14)18(20)13-21-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
InChIKeyZMASPMBVNFIQNM-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.98
Rot. Bonds3

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

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone (PubChem CID 112781425) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
PubChem CID112781425
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
SMILESCC1CCN(C(=O)COc2ccccc2)c2ccccc2S1
InChIInChI=1S/C18H19NO2S/c1-14-11-12-19(16-9-5-6-10-17(16)22-14)18(20)13-21-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
InChIKeyZMASPMBVNFIQNM-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7467527
2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 18272818
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 51968073
[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
3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile
CID 56569467
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012141
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] carbamimidothioate
CID 36521926

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone?
The IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone (CID 112781425) is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone is CC1CCN(C(=O)COc2ccccc2)c2ccccc2S1.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone?
The InChIKey is ZMASPMBVNFIQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-14-11-12-19(16-9-5-6-10-17(16)22-14)18(20)13-21-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3.
What are the key properties of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone?
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone has a molecular weight of 313.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone is sourced from PubChem (CID 112781425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).