(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H21N3O2S — CID 135701798

IUPAC(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)c1
InChIInChI=1S/C21H21N3O2S/c1-13-18-19(15-8-7-11-17(12-15)26-3)27-14(2)21(25)22-20(18)24(23-13)16-9-5-4-6-10-16/h4-12,14,19H,1-3H3,(H,22,25)/t14-,19+/m1/s1
InChIKeyDZMWITBXMIBFAR-KUHUBIRLSA-N
MW379.49 g/mol
LogP4.35
Rot. Bonds3

About (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135701798) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135701798
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)c1
InChIInChI=1S/C21H21N3O2S/c1-13-18-19(15-8-7-11-17(12-15)26-3)27-14(2)21(25)22-20(18)24(23-13)16-9-5-4-6-10-16/h4-12,14,19H,1-3H3,(H,22,25)/t14-,19+/m1/s1
InChIKeyDZMWITBXMIBFAR-KUHUBIRLSA-N
XLogP4.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,6R)-1-(4-methoxyphenyl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701939
(4S,6S)-4-(2,5-dimethoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701795
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
(4S,6S)-4-(3-hydroxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701849
(4R,6R)-1-(4,6-dimethylpyrimidin-2-yl)-3,6-dimethyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701985
(4S,6R)-4-(3,4-dimethoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701839
(4S,6S)-1-(4-methoxyphenyl)-3,6-dimethyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701974
4-(4-hydroxy-3-methoxyphenyl)-3,6-dimethyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135505536
4-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823581
(4S)-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807406
N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827082
(4S,6R)-4-(2,3-dimethoxyphenyl)-3,6-dimethyl-1-(3-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701876

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135701798) is (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)c1.
What is the InChIKey of (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is DZMWITBXMIBFAR-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13-18-19(15-8-7-11-17(12-15)26-3)27-14(2)21(25)22-20(18)24(23-13)16-9-5-4-6-10-16/h4-12,14,19H,1-3H3,(H,22,25)/t14-,19+/m1/s1.
What are the key properties of (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 379.49 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-(3-methoxyphenyl)-3,6-dimethyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135701798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).