1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone

C18H16ClNOS — CID 42643453

IUPAC1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccccc1
InChIInChI=1S/C18H16ClNOS/c1-11-17(12(2)21)18(13-6-4-3-5-7-13)22-16-9-8-14(19)10-15(16)20-11/h3-10,18,20H,1-2H3
InChIKeyWJSBOXYAMIVXOS-UHFFFAOYSA-N
MW329.85 g/mol
LogP5.46
Rot. Bonds2

About 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone

1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone (PubChem CID 42643453) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
PubChem CID42643453
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone
SMILESCC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccccc1
InChIInChI=1S/C18H16ClNOS/c1-11-17(12(2)21)18(13-6-4-3-5-7-13)22-16-9-8-14(19)10-15(16)20-11/h3-10,18,20H,1-2H3
InChIKeyWJSBOXYAMIVXOS-UHFFFAOYSA-N
XLogP5.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-chloro-2-(phenylsulfanyl)phenyl]-2-phenylacetamide
CID 2480386
8-chloro-2,2-dimethyl-2,3-dihydro-1H-phenothiazin-4(10H)-one
CID 741186
11-(4-fluorophenyl)-3-methyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-one
CID 3160385
7-Chloro-2-phenyl-1,2,3,10-tetrahydrophenothiazin-4-one
CID 10782475
2,2-Dimethyl-thiopropionic acid S-(4-chloro-2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 10002439
2,2-Dimethyl-thiopropionic acid S-{4-chloro-2-[(1-methyl-cyclohexanecarbonyl)-amino]-phenyl} ester
CID 22956371
N-(5-chloro-2-(phenylthio)phenyl)benzamide
CID 11702854
1-[2-(2-Chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643450
1-[7-Chloro-2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643451
1-[7-Chloro-2-(2-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643452
1-[7-Chloro-2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643454
1-[2-(4-Bromophenyl)-7-chloro-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643455

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone?
The IUPAC name of 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone (CID 42643453) is 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone?
The canonical SMILES for 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone is CC(=O)C1=C(C)Nc2cc(Cl)ccc2SC1c1ccccc1.
What is the InChIKey of 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone?
The InChIKey is WJSBOXYAMIVXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-11-17(12(2)21)18(13-6-4-3-5-7-13)22-16-9-8-14(19)10-15(16)20-11/h3-10,18,20H,1-2H3.
What are the key properties of 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone?
1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone has a molecular weight of 329.85 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-methyl-2-phenyl-2,5-dihydro-1,5-benzothiazepin-3-yl)ethanone is sourced from PubChem (CID 42643453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).