1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone

C18H16ClNOS — CID 42646819

IUPAC1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNOS/c1-11-17(12(2)21)18(13-7-9-14(19)10-8-13)22-16-6-4-3-5-15(16)20-11/h3-10,18,20H,1-2H3
InChIKeyUXMVOOCWSRBBNJ-UHFFFAOYSA-N
MW329.85 g/mol
LogP5.46
Rot. Bonds2

About 1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone

1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (PubChem CID 42646819) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
PubChem CID42646819
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNOS/c1-11-17(12(2)21)18(13-7-9-14(19)10-8-13)22-16-6-4-3-5-15(16)20-11/h3-10,18,20H,1-2H3
InChIKeyUXMVOOCWSRBBNJ-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

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11-(4-Chlorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
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2-(4-chlorophenyl)-N-(2-phenylsulfanylphenyl)acetamide
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N-[2-(4-acetamidophenyl)sulfanylacetyl]-4-chlorobenzamide
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11-(4-fluorophenyl)-3-methyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-one
CID 3160385
2-(4-Chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
CID 10759976
7-Chloro-2-phenyl-1,2,3,10-tetrahydrophenothiazin-4-one
CID 10782475
7-Chloro-2-(4-chlorophenyl)-1,2,3,10-tetrahydrophenothiazin-4-one
CID 10832464
2-(2,4-Dichlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
CID 11794141
2-(4-Chlorophenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 166636376
1-[2-(2-Chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
CID 42643450

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (CID 42646819) is 1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is CC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The InChIKey is UXMVOOCWSRBBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-11-17(12(2)21)18(13-7-9-14(19)10-8-13)22-16-6-4-3-5-15(16)20-11/h3-10,18,20H,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
1-[2-(4-chlorophenyl)-4-methyl-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-[2-(4-chlorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is sourced from PubChem (CID 42646819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).