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

C19H14Cl3N3OS — CID 136639884

IUPAC3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1nc(-c2ccc(Cl)cc2)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl3N3OS/c1-25-19-16(17(24-25)10-2-4-11(20)5-3-10)18(27-9-15(26)23-19)13-7-6-12(21)8-14(13)22/h2-8,18H,9H2,1H3,(H,23,26)
InChIKeySLEFQNIXMNVMBL-UHFFFAOYSA-N
MW438.77 g/mol
LogP5.82
Rot. Bonds2

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

3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136639884) has the molecular formula C19H14Cl3N3OS and a molecular weight of 438.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136639884
Molecular FormulaC19H14Cl3N3OS
Molecular Weight438.77 g/mol
Exact Mass436.99
IUPAC Name3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1nc(-c2ccc(Cl)cc2)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl3N3OS/c1-25-19-16(17(24-25)10-2-4-11(20)5-3-10)18(27-9-15(26)23-19)13-7-6-12(21)8-14(13)22/h2-8,18H,9H2,1H3,(H,23,26)
InChIKeySLEFQNIXMNVMBL-UHFFFAOYSA-N
XLogP5.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135554126
4-(2,4-dichlorophenyl)-1-methyl-3-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640203
1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 3873061
(4R)-4-(2,4-dichlorophenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826052
(4S)-4-(2-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871418
4-(5-chloro-3-methyl-2-pyridinyl)-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640010
(4S)-4-(2,4-dichlorophenyl)-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425766
(4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426396
4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632491
(4S)-3-(4-chlorophenyl)-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910199
(4S)-4-(2,4-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871428
(4S)-4-(2-chloro-4-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950836

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136639884) is 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cn1nc(-c2ccc(Cl)cc2)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is SLEFQNIXMNVMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3OS/c1-25-19-16(17(24-25)10-2-4-11(20)5-3-10)18(27-9-15(26)23-19)13-7-6-12(21)8-14(13)22/h2-8,18H,9H2,1H3,(H,23,26).
What are the key properties of 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 438.77 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136639884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).