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

C20H18ClN3OS2 — CID 136807573

IUPAC(4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCSc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2Cl)cc1
InChIInChI=1S/C20H18ClN3OS2/c1-12-18-19(13-7-9-14(26-2)10-8-13)27-11-17(25)22-20(18)24(23-12)16-6-4-3-5-15(16)21/h3-10,19H,11H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeyCXYDUOIWLWEKGB-LJQANCHMSA-N
MW415.97 g/mol
LogP5.33
Rot. Bonds3

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

(4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807573) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is (4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807573
Molecular FormulaC20H18ClN3OS2
Molecular Weight415.97 g/mol
Exact Mass415.06
IUPAC Name(4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCSc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2Cl)cc1
InChIInChI=1S/C20H18ClN3OS2/c1-12-18-19(13-7-9-14(26-2)10-8-13)27-11-17(25)22-20(18)24(23-12)16-6-4-3-5-15(16)21/h3-10,19H,11H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeyCXYDUOIWLWEKGB-LJQANCHMSA-N
XLogP5.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823668
1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823654
(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807467
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823419
(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807335
(4R)-4-(2-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807687
1-(2-chlorophenyl)-4-(2,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823626
4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135546839
(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
1-(2-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135529902
(4S)-4-(4-ethoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871630
4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807573) is (4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CSc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2Cl)cc1.
What is the InChIKey of (4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is CXYDUOIWLWEKGB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-12-18-19(13-7-9-14(26-2)10-8-13)27-11-17(25)22-20(18)24(23-12)16-6-4-3-5-15(16)21/h3-10,19H,11H2,1-2H3,(H,22,25)/t19-/m1/s1.
What are the key properties of (4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 415.97 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).