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

C21H18F3N3OS — CID 136807675

IUPAC(4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(-n2nc(C)c3c2NC(=O)CS[C@H]3c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3OS/c1-12-6-5-7-14(10-12)27-20-18(13(2)26-27)19(29-11-17(28)25-20)15-8-3-4-9-16(15)21(22,23)24/h3-10,19H,11H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyBCUJPPMMOYNJGT-IBGZPJMESA-N
MW417.46 g/mol
LogP5.28
Rot. Bonds2

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

(4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807675) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is (4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136807675
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name(4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cccc(-n2nc(C)c3c2NC(=O)CS[C@H]3c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3OS/c1-12-6-5-7-14(10-12)27-20-18(13(2)26-27)19(29-11-17(28)25-20)15-8-3-4-9-16(15)21(22,23)24/h3-10,19H,11H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyBCUJPPMMOYNJGT-IBGZPJMESA-N
XLogP5.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(5-bromo-2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807678
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
(4S)-4-(2-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807316
1-(4-methoxyphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823494
4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823676
4-(2,3-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823619
(4R)-1-(3-chloro-4-methylphenyl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910228
4-(2,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823545
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136882987
(4S)-4-(2,3-difluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807320

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807675) is (4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cccc(-n2nc(C)c3c2NC(=O)CS[C@H]3c2ccccc2C(F)(F)F)c1.
What is the InChIKey of (4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is BCUJPPMMOYNJGT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-12-6-5-7-14(10-12)27-20-18(13(2)26-27)19(29-11-17(28)25-20)15-8-3-4-9-16(15)21(22,23)24/h3-10,19H,11H2,1-2H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 417.46 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-1-(3-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).