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

C19H19NO2S — CID 139197559

IUPACethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)[C@@H]1SCc2ccccc2N=C1c1ccc(C)cc1
InChIInChI=1S/C19H19NO2S/c1-3-22-19(21)18-17(14-10-8-13(2)9-11-14)20-16-7-5-4-6-15(16)12-23-18/h4-11,18H,3,12H2,1-2H3/t18-/m1/s1
InChIKeyUTYJEPUURXESCA-GOSISDBHSA-N
MW325.43 g/mol
LogP4.29
Rot. Bonds3

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

ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate (PubChem CID 139197559) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
PubChem CID139197559
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Nameethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)[C@@H]1SCc2ccccc2N=C1c1ccc(C)cc1
InChIInChI=1S/C19H19NO2S/c1-3-22-19(21)18-17(14-10-8-13(2)9-11-14)20-16-7-5-4-6-15(16)12-23-18/h4-11,18H,3,12H2,1-2H3/t18-/m1/s1
InChIKeyUTYJEPUURXESCA-GOSISDBHSA-N
XLogP4.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-[2-(3-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-oxopropanoate
CID 358408
2H-1,4-Benzothiazine-2-carboxylic acid, 2-methyl-3-phenyl-, ethyl ester
CID 354061
ethyl 2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate
CID 135014662
ethyl 5,5-dideuterio-2-methyl-3-methylidene-2-(C-methyl-N-phenylcarbonimidoyl)-6-phenylhexanoate
CID 135014701
(R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine
CID 139197557
(R*)-3-Ethoxycarbonyl-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine
CID 139197561
Ethyl 2,2-dimethyl-3-phenyl-3-phenyliminopropanoate
CID 139248756
Ethyl 3-phenyl-2h-benzo[b][1,4]thiazine-2-carboxylate
CID 164888413
Ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 73057268
Ethyl 3-[4-(5-octyl-2-thienylideneamino)phenyl]propionate
CID 20331197
4-Methyl-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-3-carboxylic acid
CID 53871884
Ethyl 3-phenyl-3-phenyliminopropanoate
CID 54574162

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate (CID 139197559) is ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate is CCOC(=O)[C@@H]1SCc2ccccc2N=C1c1ccc(C)cc1.
What is the InChIKey of ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The InChIKey is UTYJEPUURXESCA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-3-22-19(21)18-17(14-10-8-13(2)9-11-14)20-16-7-5-4-6-15(16)12-23-18/h4-11,18H,3,12H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate?
ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine-3-carboxylate is sourced from PubChem (CID 139197559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).