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

C19H19NOS — CID 42647047

IUPAC1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(C)cc1
InChIInChI=1S/C19H19NOS/c1-12-8-10-15(11-9-12)19-18(14(3)21)13(2)20-16-6-4-5-7-17(16)22-19/h4-11,19-20H,1-3H3
InChIKeyPWZQJKLIXMRMRT-UHFFFAOYSA-N
MW309.43 g/mol
LogP5.12
Rot. Bonds2

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

1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (PubChem CID 42647047) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
PubChem CID42647047
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(C)cc1
InChIInChI=1S/C19H19NOS/c1-12-8-10-15(11-9-12)19-18(14(3)21)13(2)20-16-6-4-5-7-17(16)22-19/h4-11,19-20H,1-3H3
InChIKeyPWZQJKLIXMRMRT-UHFFFAOYSA-N
XLogP5.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3702043
N-(2-methylsulfanylphenyl)-2-phenylacetamide
CID 881352
11-(4-Propan-2-ylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2911006
2-[(4-methylbenzyl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide
CID 848413
2-phenyl-N-(2-phenylsulfanylphenyl)acetamide
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CID 970684

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (CID 42647047) is 1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is CC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(C)cc1.
What is the InChIKey of 1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The InChIKey is PWZQJKLIXMRMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-12-8-10-15(11-9-12)19-18(14(3)21)13(2)20-16-6-4-5-7-17(16)22-19/h4-11,19-20H,1-3H3.
What are the key properties of 1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
1-[4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone has a molecular weight of 309.43 g/mol, XLogP of 5.12, 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-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is sourced from PubChem (CID 42647047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).