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

C19H21NO3S — CID 78806237

IUPAC1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCCSc3ccccc32)c1
InChIInChI=1S/C19H21NO3S/c1-22-15-8-9-17(23-2)14(12-15)13-19(21)20-10-5-11-24-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyDBFTVQPKAZUKPO-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.78
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone (PubChem CID 78806237) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
PubChem CID78806237
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCCSc3ccccc32)c1
InChIInChI=1S/C19H21NO3S/c1-22-15-8-9-17(23-2)14(12-15)13-19(21)20-10-5-11-24-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyDBFTVQPKAZUKPO-UHFFFAOYSA-N
XLogP3.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one
CID 38041136
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 17478657
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[2-(4-methoxyphenoxy)ethylamino]propan-1-one
CID 14257615
(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30779857
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 17476213
3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 43024882
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46595563
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 8891480

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone (CID 78806237) is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone is COc1ccc(OC)c(CC(=O)N2CCCSc3ccccc32)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is DBFTVQPKAZUKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-22-15-8-9-17(23-2)14(12-15)13-19(21)20-10-5-11-24-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone?
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 343.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 78806237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).