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

C19H14ClF2N3OS — CID 136807335

IUPAC(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2Cl)c2c1[C@@H](c1ccc(F)cc1F)SCC(=O)N2
InChIInChI=1S/C19H14ClF2N3OS/c1-10-17-18(12-7-6-11(21)8-14(12)22)27-9-16(26)23-19(17)25(24-10)15-5-3-2-4-13(15)20/h2-8,18H,9H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyVOTFXCAPJSNOTF-GOSISDBHSA-N
MW405.86 g/mol
LogP4.89
Rot. Bonds2

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

(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807335) has the molecular formula C19H14ClF2N3OS and a molecular weight of 405.86 g/mol. Its IUPAC name is (4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807335
Molecular FormulaC19H14ClF2N3OS
Molecular Weight405.86 g/mol
Exact Mass405.05
IUPAC Name(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2Cl)c2c1[C@@H](c1ccc(F)cc1F)SCC(=O)N2
InChIInChI=1S/C19H14ClF2N3OS/c1-10-17-18(12-7-6-11(21)8-14(12)22)27-9-16(26)23-19(17)25(24-10)15-5-3-2-4-13(15)20/h2-8,18H,9H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyVOTFXCAPJSNOTF-GOSISDBHSA-N
XLogP4.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
4-(2,4-difluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135655001
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-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807467
1-(1,3-benzothiazol-2-yl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823438
(4R)-4-(2-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807687
(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
(4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807573
1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823654
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545
4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
(4S)-4-(2-chloro-6-fluorophenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902329

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807335) is (4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccccc2Cl)c2c1[C@@H](c1ccc(F)cc1F)SCC(=O)N2.
What is the InChIKey of (4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is VOTFXCAPJSNOTF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H14ClF2N3OS/c1-10-17-18(12-7-6-11(21)8-14(12)22)27-9-16(26)23-19(17)25(24-10)15-5-3-2-4-13(15)20/h2-8,18H,9H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 405.86 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).