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

C14H15N3OS — CID 135701521

IUPAC(4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1ccccc1)S[C@H](C)C(=O)N2
InChIInChI=1S/C14H15N3OS/c1-8-11-12(10-6-4-3-5-7-10)19-9(2)14(18)15-13(11)17-16-8/h3-7,9,12H,1-2H3,(H2,15,16,17,18)/t9-,12+/m1/s1
InChIKeyLTJJRQWWUHRVQF-SKDRFNHKSA-N
MW273.36 g/mol
LogP2.88
Rot. Bonds1

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

(4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135701521) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is (4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135701521
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name(4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1[C@H](c1ccccc1)S[C@H](C)C(=O)N2
InChIInChI=1S/C14H15N3OS/c1-8-11-12(10-6-4-3-5-7-10)19-9(2)14(18)15-13(11)17-16-8/h3-7,9,12H,1-2H3,(H2,15,16,17,18)/t9-,12+/m1/s1
InChIKeyLTJJRQWWUHRVQF-SKDRFNHKSA-N
XLogP2.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,6S)-3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701552
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
(4S,6S)-4-(2-methoxyphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701616
(4R,6R)-4-(2,3-dichlorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701981
(4R,6R)-4-(2,4-dimethylphenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135701542
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,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-(2,4-difluorophenyl)-3,6-dimethyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135505460
(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
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

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135701521) is (4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1[C@H](c1ccccc1)S[C@H](C)C(=O)N2.
What is the InChIKey of (4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is LTJJRQWWUHRVQF-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-8-11-12(10-6-4-3-5-7-10)19-9(2)14(18)15-13(11)17-16-8/h3-7,9,12H,1-2H3,(H2,15,16,17,18)/t9-,12+/m1/s1.
What are the key properties of (4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
(4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 273.36 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-3,6-dimethyl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).