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

C23H21NO2S — CID 18189945

IUPAC1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CCCSc2ccccc21
InChIInChI=1S/C23H21NO2S/c25-23(24-15-8-16-27-22-14-7-5-12-20(22)24)17-26-21-13-6-4-11-19(21)18-9-2-1-3-10-18/h1-7,9-14H,8,15-17H2
InChIKeyCRPOUFXBWIKUHC-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.26
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone (PubChem CID 18189945) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone
PubChem CID18189945
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CCCSc2ccccc21
InChIInChI=1S/C23H21NO2S/c25-23(24-15-8-16-27-22-14-7-5-12-20(22)24)17-26-21-13-6-4-11-19(21)18-9-2-1-3-10-18/h1-7,9-14H,8,15-17H2
InChIKeyCRPOUFXBWIKUHC-UHFFFAOYSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 7919443
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
1-(4-acetylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 35741660
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone
CID 10544135
2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 47007006
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
2-(3-bromophenoxy)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 112781455
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 119631354

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone (CID 18189945) is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone is O=C(COc1ccccc1-c1ccccc1)N1CCCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone?
The InChIKey is CRPOUFXBWIKUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c25-23(24-15-8-16-27-22-14-7-5-12-20(22)24)17-26-21-13-6-4-11-19(21)18-9-2-1-3-10-18/h1-7,9-14H,8,15-17H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone?
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone has a molecular weight of 375.49 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone is sourced from PubChem (CID 18189945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).