(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H16ClN3O2S — CID 136807467

IUPAC(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2Cl)c2c1[C@@H](c1cccc(O)c1)SCC(=O)N2
InChIInChI=1S/C19H16ClN3O2S/c1-11-17-18(12-5-4-6-13(24)9-12)26-10-16(25)21-19(17)23(22-11)15-8-3-2-7-14(15)20/h2-9,18,24H,10H2,1H3,(H,21,25)/t18-/m1/s1
InChIKeyABCPPEYXJMWOHQ-GOSISDBHSA-N
MW385.88 g/mol
LogP4.31
Rot. Bonds2

About (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807467) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807467
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2Cl)c2c1[C@@H](c1cccc(O)c1)SCC(=O)N2
InChIInChI=1S/C19H16ClN3O2S/c1-11-17-18(12-5-4-6-13(24)9-12)26-10-16(25)21-19(17)23(22-11)15-8-3-2-7-14(15)20/h2-9,18,24H,10H2,1H3,(H,21,25)/t18-/m1/s1
InChIKeyABCPPEYXJMWOHQ-GOSISDBHSA-N
XLogP4.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-1-(2-chlorophenyl)-4-(3-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

1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823654
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823470
4-(3-hydroxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655401
(4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807573
(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807335
1-(2-chlorophenyl)-4-(2,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823626
(4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807455
(4R)-4-(2-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807687
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823676
(4R)-4-(3-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807386
ethyl 2-[(4S)-4-(3-hydroxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669801

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807467) is (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccccc2Cl)c2c1[C@@H](c1cccc(O)c1)SCC(=O)N2.
What is the InChIKey of (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ABCPPEYXJMWOHQ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-11-17-18(12-5-4-6-13(24)9-12)26-10-16(25)21-19(17)23(22-11)15-8-3-2-7-14(15)20/h2-9,18,24H,10H2,1H3,(H,21,25)/t18-/m1/s1.
What are the key properties of (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 385.88 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).