ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate

C16H16ClN3O3S — CID 136854144

IUPACethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate
SMILESCCOC(=O)n1nc(C)c2c1NC(=O)CS[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3S/c1-3-23-16(22)20-15-13(9(2)19-20)14(24-8-12(21)18-15)10-4-6-11(17)7-5-10/h4-7,14H,3,8H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyBQTYACDJSYIAES-AWEZNQCLSA-N
MW365.84 g/mol
LogP3.62
Rot. Bonds2

About ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate

ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate (PubChem CID 136854144) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate
PubChem CID136854144
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Nameethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate
SMILESCCOC(=O)n1nc(C)c2c1NC(=O)CS[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3S/c1-3-23-16(22)20-15-13(9(2)19-20)14(24-8-12(21)18-15)10-4-6-11(17)7-5-10/h4-7,14H,3,8H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyBQTYACDJSYIAES-AWEZNQCLSA-N
XLogP3.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-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

(4R)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807419
(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871533
1-(4-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823668
4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135633014
ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669788
4-(4-ethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823589
ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 135635497
(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807402
ethyl 2-[(4S)-4-(3-hydroxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669801
(4S)-4-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1397384
1-(3-chloro-4-methylphenyl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135896605
(4S)-4-(4-ethoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871630

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate (CID 136854144) is ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate is CCOC(=O)n1nc(C)c2c1NC(=O)CS[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate?
The InChIKey is BQTYACDJSYIAES-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-3-23-16(22)20-15-13(9(2)19-20)14(24-8-12(21)18-15)10-4-6-11(17)7-5-10/h4-7,14H,3,8H2,1-2H3,(H,18,21)/t14-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate?
ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate has a molecular weight of 365.84 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate is sourced from PubChem (CID 136854144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).