ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate

C20H21NO2S — CID 42643702

IUPACethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(C)cc1
InChIInChI=1S/C20H21NO2S/c1-4-23-20(22)18-14(3)21-16-7-5-6-8-17(16)24-19(18)15-11-9-13(2)10-12-15/h5-12,19,21H,4H2,1-3H3
InChIKeyWNVORYSILGLGFF-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.09
Rot. Bonds3

About ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate

ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate (PubChem CID 42643702) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
PubChem CID42643702
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Nameethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(C)cc1
InChIInChI=1S/C20H21NO2S/c1-4-23-20(22)18-14(3)21-16-7-5-6-8-17(16)24-19(18)15-11-9-13(2)10-12-15/h5-12,19,21H,4H2,1-3H3
InChIKeyWNVORYSILGLGFF-UHFFFAOYSA-N
XLogP5.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate (CID 42643702) is ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(C)cc1.
What is the InChIKey of ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
The InChIKey is WNVORYSILGLGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-4-23-20(22)18-14(3)21-16-7-5-6-8-17(16)24-19(18)15-11-9-13(2)10-12-15/h5-12,19,21H,4H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate?
ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate is sourced from PubChem (CID 42643702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).