(4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C15H14F3N3OS — CID 135701552

IUPAC(4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1ccc(C(F)(F)F)cc1)S[C@@H](C)C(=O)N2
InChIInChI=1S/C15H14F3N3OS/c1-7-11-12(9-3-5-10(6-4-9)15(16,17)18)23-8(2)14(22)19-13(11)21-20-7/h3-6,8,12H,1-2H3,(H2,19,20,21,22)/t8-,12-/m0/s1
InChIKeyXOXIXTZPQBHOPE-UFBFGSQYSA-N
MW341.36 g/mol
LogP3.90
Rot. Bonds1

About (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

(4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135701552) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135701552
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name(4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1ccc(C(F)(F)F)cc1)S[C@@H](C)C(=O)N2
InChIInChI=1S/C15H14F3N3OS/c1-7-11-12(9-3-5-10(6-4-9)15(16,17)18)23-8(2)14(22)19-13(11)21-20-7/h3-6,8,12H,1-2H3,(H2,19,20,21,22)/t8-,12-/m0/s1
InChIKeyXOXIXTZPQBHOPE-UFBFGSQYSA-N
XLogP3.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4S,6S)-3,6-dimethyl-7-oxo-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate
CID 135701666
(4R,6S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701723
4-(4-hydroxy-3,5-dimethoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505479
(4R,6R)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701644
(4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701981
(4S,6S)-4-(2-methoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701616
(4S,6S)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701753
4-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505500
4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505507
(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871586
(4S)-4-(3,4-dimethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136818127
6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137193910

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135701552) is (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1[C@H](c1ccc(C(F)(F)F)cc1)S[C@@H](C)C(=O)N2.
What is the InChIKey of (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is XOXIXTZPQBHOPE-UFBFGSQYSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c1-7-11-12(9-3-5-10(6-4-9)15(16,17)18)23-8(2)14(22)19-13(11)21-20-7/h3-6,8,12H,1-2H3,(H2,19,20,21,22)/t8-,12-/m0/s1.
What are the key properties of (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 341.36 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).