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

C22H23N3OS — CID 136882987

IUPAC(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCc1ccc(-n2nc(C)c3c2NC(=O)CS[C@H]3c2ccccc2C)cc1
InChIInChI=1S/C22H23N3OS/c1-4-16-9-11-17(12-10-16)25-22-20(15(3)24-25)21(27-13-19(26)23-22)18-8-6-5-7-14(18)2/h5-12,21H,4,13H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyWTBNQJPPBDRSNS-NRFANRHFSA-N
MW377.51 g/mol
LogP4.83
Rot. Bonds3

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

(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136882987) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136882987
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCc1ccc(-n2nc(C)c3c2NC(=O)CS[C@H]3c2ccccc2C)cc1
InChIInChI=1S/C22H23N3OS/c1-4-16-9-11-17(12-10-16)25-22-20(15(3)24-25)21(27-13-19(26)23-22)18-8-6-5-7-14(18)2/h5-12,21H,4,13H2,1-3H3,(H,23,26)/t21-/m0/s1
InChIKeyWTBNQJPPBDRSNS-NRFANRHFSA-N
XLogP4.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823494
(4S)-4-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910224
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136887947
(4S)-1-(4-ethylphenyl)-3-methyl-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871564
4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
(4R)-1-(4-chlorophenyl)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807402
(4S)-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807316
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
(4R)-1-(4-fluorophenyl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871548
(4R)-4-(2-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807687
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135658174

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136882987) is (4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCc1ccc(-n2nc(C)c3c2NC(=O)CS[C@H]3c2ccccc2C)cc1.
What is the InChIKey of (4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is WTBNQJPPBDRSNS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-4-16-9-11-17(12-10-16)25-22-20(15(3)24-25)21(27-13-19(26)23-22)18-8-6-5-7-14(18)2/h5-12,21H,4,13H2,1-3H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 377.51 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136882987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).