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

C18H17NOS — CID 42647049

IUPAC1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccccc1
InChIInChI=1S/C18H17NOS/c1-12-17(13(2)20)18(14-8-4-3-5-9-14)21-16-11-7-6-10-15(16)19-12/h3-11,18-19H,1-2H3
InChIKeyJMOFINUXEUUVNT-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.81
Rot. Bonds2

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

1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone (PubChem CID 42647049) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
PubChem CID42647049
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccccc1
InChIInChI=1S/C18H17NOS/c1-12-17(13(2)20)18(14-8-4-3-5-9-14)21-16-11-7-6-10-15(16)19-12/h3-11,18-19H,1-2H3
InChIKeyJMOFINUXEUUVNT-UHFFFAOYSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cinanserin
CID 5475158
ST094272
CID 646061
2-Phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CID 389490
Stk238931
CID 926198
2-phenyl-4H-1,4-benzothiazin-3-one
CID 234768
N-[2-(methylsulfanyl)phenyl]benzamide
CID 307228
2-Phenyl-1,5-benzothiazepin-4-one
CID 79749
N-[2-(methylthio)phenyl]-3-phenylpropanamide
CID 971362
N-[2-[3-(dimethylamino)propylthio]phenyl]-3-phenyl-2-propenamide
CID 5913
6-phenyl-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol
CID 2840397
6-(4-methylphenyl)-6H-benzo[b]indeno[1,2-e][1,4]thiazepin-5-ol
CID 3702043
N-(2-methylsulfanylphenyl)-2-phenylacetamide
CID 881352

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone?
The IUPAC name of 1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone (CID 42647049) is 1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone?
The canonical SMILES for 1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone is CC(=O)C1=C(C)Nc2ccccc2SC1c1ccccc1.
What is the InChIKey of 1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone?
The InChIKey is JMOFINUXEUUVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c1-12-17(13(2)20)18(14-8-4-3-5-9-14)21-16-11-7-6-10-15(16)19-12/h3-11,18-19H,1-2H3.
What are the key properties of 1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone?
1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone has a molecular weight of 295.41 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone is sourced from PubChem (CID 42647049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).