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

C23H24N2O2S — CID 51274999

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C23H24N2O2S/c1-16-11-13-25(20-9-5-6-10-22(20)28-16)23(27)15-21-19-8-4-3-7-18(19)12-14-24(21)17(2)26/h3-10,12,14,16,21H,11,13,15H2,1-2H3
InChIKeyUBTYYSIQSAFZDA-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.87
Rot. Bonds2

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

2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 51274999) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID51274999
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C23H24N2O2S/c1-16-11-13-25(20-9-5-6-10-22(20)28-16)23(27)15-21-19-8-4-3-7-18(19)12-14-24(21)17(2)26/h3-10,12,14,16,21H,11,13,15H2,1-2H3
InChIKeyUBTYYSIQSAFZDA-UHFFFAOYSA-N
XLogP4.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 51229040
(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
CID 94441031
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)ethanone
CID 26705665
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251077
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 43059269
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]ethanone
CID 94486974
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-acetylpiperidin-4-yl)acetamide
CID 45352268
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9082793
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119261136
(3S)-4-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]morpholine-3-carboxylic acid
CID 125133010
2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51183128
2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212642

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 51274999) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(C)Sc2ccccc21.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is UBTYYSIQSAFZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-16-11-13-25(20-9-5-6-10-22(20)28-16)23(27)15-21-19-8-4-3-7-18(19)12-14-24(21)17(2)26/h3-10,12,14,16,21H,11,13,15H2,1-2H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 392.52 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 51274999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).