(4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C22H22ClN3O3S — CID 135959139

IUPAC(4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2Cl)c1OC
InChIInChI=1S/C22H22ClN3O3S/c1-12-18-20(14-8-7-11-17(28-3)19(14)29-4)30-13(2)22(27)24-21(18)26(25-12)16-10-6-5-9-15(16)23/h5-11,13,20H,1-4H3,(H,24,27)/t13-,20+/m1/s1
InChIKeyUQYJHHINUISCIB-XCLFUZPHSA-N
MW443.96 g/mol
LogP5.01
Rot. Bonds4

About (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135959139) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135959139
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name(4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2Cl)c1OC
InChIInChI=1S/C22H22ClN3O3S/c1-12-18-20(14-8-7-11-17(28-3)19(14)29-4)30-13(2)22(27)24-21(18)26(25-12)16-10-6-5-9-15(16)23/h5-11,13,20H,1-4H3,(H,24,27)/t13-,20+/m1/s1
InChIKeyUQYJHHINUISCIB-XCLFUZPHSA-N
XLogP5.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701876
(4S,6S)-4-(2,5-dimethoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701795
1-(2-chlorophenyl)-4-(2,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823626
1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823654
4-(2,3-dimethoxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654668
4-(2,3-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823619
(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701798
(4R,6R)-1-(4-methoxyphenyl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701939
(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-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807692
(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910224
(4R)-4-(2-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807687

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135959139) is (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2Cl)c1OC.
What is the InChIKey of (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is UQYJHHINUISCIB-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-12-18-20(14-8-7-11-17(28-3)19(14)29-4)30-13(2)22(27)24-21(18)26(25-12)16-10-6-5-9-15(16)23/h5-11,13,20H,1-4H3,(H,24,27)/t13-,20+/m1/s1.
What are the key properties of (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 443.96 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-1-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135959139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).