(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H20ClN3O3S — CID 136871533

IUPAC(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C21H20ClN3O3S/c1-3-28-17-10-13(4-9-16(17)26)20-19-12(2)24-25(15-7-5-14(22)6-8-15)21(19)23-18(27)11-29-20/h4-10,20,26H,3,11H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyXVBMYWYDKJXMHZ-HXUWFJFHSA-N
MW429.93 g/mol
LogP4.71
Rot. Bonds4

About (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136871533) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136871533
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCOc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C21H20ClN3O3S/c1-3-28-17-10-13(4-9-16(17)26)20-19-12(2)24-25(15-7-5-14(22)6-8-15)21(19)23-18(27)11-29-20/h4-10,20,26H,3,11H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyXVBMYWYDKJXMHZ-HXUWFJFHSA-N
XLogP4.71
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one 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

4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893253
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823613
(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807402
(4S)-1-(3-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910210
(4R)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807419
4-(4-ethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823589
1-(3-chloro-4-methylphenyl)-4-(4-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135896605
1-(4-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823668
(4R)-4-(3-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807386
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
ethyl (4S)-4-(4-chlorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepine-1-carboxylate
CID 136854144
(4R)-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807384

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136871533) is (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCOc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XVBMYWYDKJXMHZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-3-28-17-10-13(4-9-16(17)26)20-19-12(2)24-25(15-7-5-14(22)6-8-15)21(19)23-18(27)11-29-20/h4-10,20,26H,3,11H2,1-2H3,(H,23,27)/t20-/m1/s1.
What are the key properties of (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 429.93 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136871533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).