(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C17H21N3O4S — CID 95391880

IUPAC(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1O
InChIInChI=1S/C17H21N3O4S/c1-8(2)20-16-13(17(22)19-20)15(25-9(3)18-16)10-6-11(23-4)14(21)12(7-10)24-5/h6-8,15,21H,1-5H3,(H,19,22)/t15-/m0/s1
InChIKeyVXELRWYVRXXRLB-HNNXBMFYSA-N
MW363.44 g/mol
LogP3.37
Rot. Bonds4

About (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 95391880) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID95391880
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1O
InChIInChI=1S/C17H21N3O4S/c1-8(2)20-16-13(17(22)19-20)15(25-9(3)18-16)10-6-11(23-4)14(21)12(7-10)24-5/h6-8,15,21H,1-5H3,(H,19,22)/t15-/m0/s1
InChIKeyVXELRWYVRXXRLB-HNNXBMFYSA-N
XLogP3.37
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037674
(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391819
methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate
CID 56761570
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972827
4-[2-[(4-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972866
1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762864
(4R)-1-cycloheptyl-4-(3,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391703
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037628
(4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037625
(4R)-1-cyclopentyl-6-methyl-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95392184
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426739
(4S)-6-methyl-1-(oxan-4-yl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97266037

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 95391880) is (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1cc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1O.
What is the InChIKey of (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is VXELRWYVRXXRLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-8(2)20-16-13(17(22)19-20)15(25-9(3)18-16)10-6-11(23-4)14(21)12(7-10)24-5/h6-8,15,21H,1-5H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 363.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 95391880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).