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

C16H19N3OS — CID 135701542

IUPAC(4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1ccc([C@H]2S[C@H](C)C(=O)Nc3n[nH]c(C)c32)c(C)c1
InChIInChI=1S/C16H19N3OS/c1-8-5-6-12(9(2)7-8)14-13-10(3)18-19-15(13)17-16(20)11(4)21-14/h5-7,11,14H,1-4H3,(H2,17,18,19,20)/t11-,14-/m1/s1
InChIKeyTTZUZBWTKZASNW-BXUZGUMPSA-N
MW301.42 g/mol
LogP3.50
Rot. Bonds1

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

(4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135701542) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135701542
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1ccc([C@H]2S[C@H](C)C(=O)Nc3n[nH]c(C)c32)c(C)c1
InChIInChI=1S/C16H19N3OS/c1-8-5-6-12(9(2)7-8)14-13-10(3)18-19-15(13)17-16(20)11(4)21-14/h5-7,11,14H,1-4H3,(H2,17,18,19,20)/t11-,14-/m1/s1
InChIKeyTTZUZBWTKZASNW-BXUZGUMPSA-N
XLogP3.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-difluorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505460
(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,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701521
(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)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701552
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
(4S,6S)-4-(3-ethoxy-4-hydroxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701643
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-[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
(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

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135701542) is (4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1ccc([C@H]2S[C@H](C)C(=O)Nc3n[nH]c(C)c32)c(C)c1.
What is the InChIKey of (4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is TTZUZBWTKZASNW-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-8-5-6-12(9(2)7-8)14-13-10(3)18-19-15(13)17-16(20)11(4)21-14/h5-7,11,14H,1-4H3,(H2,17,18,19,20)/t11-,14-/m1/s1.
What are the key properties of (4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 301.42 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).