(4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C16H19N3O4S — CID 97037674

IUPAC(4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-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(O)c1O
InChIInChI=1S/C16H19N3O4S/c1-7(2)19-15-12(16(22)18-19)14(24-8(3)17-15)9-5-10(20)13(21)11(6-9)23-4/h5-7,14,20-21H,1-4H3,(H,18,22)/t14-/m1/s1
InChIKeyPTEBJNVVUJZLLE-CQSZACIVSA-N
MW349.41 g/mol
LogP3.06
Rot. Bonds3

About (4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97037674) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97037674
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-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(O)c1O
InChIInChI=1S/C16H19N3O4S/c1-7(2)19-15-12(16(22)18-19)14(24-8(3)17-15)9-5-10(20)13(21)11(6-9)23-4/h5-7,14,20-21H,1-4H3,(H,18,22)/t14-/m1/s1
InChIKeyPTEBJNVVUJZLLE-CQSZACIVSA-N
XLogP3.06
TPSA99.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(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
(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-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762864
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972827
(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037620
(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
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
(4R)-1-cycloheptyl-4-(3,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391703
(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
(4R)-1-cyclopentyl-6-methyl-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95392184

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (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) is (4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-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(O)c1O.
What is the InChIKey of (4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is PTEBJNVVUJZLLE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-7(2)19-15-12(16(22)18-19)14(24-8(3)17-15)9-5-10(20)13(21)11(6-9)23-4/h5-7,14,20-21H,1-4H3,(H,18,22)/t14-/m1/s1.
What are the key properties of (4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 349.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97037674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).