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

C19H19NO2S — CID 139197558

IUPACethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)Nc2ccccc2CS1
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/h4-11,20H,3,12H2,1-2H3
InChIKeyZAWKGFJFZIVPMA-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.59
Rot. Bonds3

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

ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate (PubChem CID 139197558) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
PubChem CID139197558
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Nameethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)Nc2ccccc2CS1
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/h4-11,20H,3,12H2,1-2H3
InChIKeyZAWKGFJFZIVPMA-UHFFFAOYSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl ({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}thio)acetate
CID 2188560
Ethyl 4-anilino-2,5-dihydrothiophene-3-carboxylate
CID 310630
Ethyl 4-methyl-2-(4-methylphenyl)-2,5-dihydro-1,5-benzothiazepine-3-carboxylate
CID 42643702
ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
CID 102036367
Z-3-phenyl-3-phenylamino acrylic acid ethylester
CID 5381921
methyl (Z)-3-anilino-3-phenylprop-2-enoate
CID 10999567
methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
methyl (Z)-3-anilino-3-benzylsulfanyl-2-(trifluoromethyl)prop-2-enoate
CID 134920767
ethyl (E)-3-(2-methylsulfanylanilino)-3-phenylprop-2-enoate
CID 5703827
ethyl (E)-3-anilino-3-phenylprop-2-enoate
CID 5475010
ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate
CID 11610862
ethyl (Z)-3-(4-methylanilino)-3-phenylprop-2-enoate
CID 12848046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate (CID 139197558) is ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate is CCOC(=O)C1=C(c2ccc(C)cc2)Nc2ccccc2CS1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
The InChIKey is ZAWKGFJFZIVPMA-UHFFFAOYSA-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/h4-11,20H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate?
ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate is sourced from PubChem (CID 139197558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).