(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

C18H21N3O5S — CID 97037620

IUPAC(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
SMILESCOc1c([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc2c(c1OC)OCO2
InChIInChI=1S/C18H21N3O5S/c1-8(2)21-17-12(18(22)20-21)16(27-9(3)19-17)10-6-11-14(26-7-25-11)15(24-5)13(10)23-4/h6,8,16H,7H2,1-5H3,(H,20,22)/t16-/m0/s1
InChIKeyFTFIZMWAMGKBKT-INIZCTEOSA-N
MW391.45 g/mol
LogP3.39
Rot. Bonds4

About (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

(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 (PubChem CID 97037620) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97037620
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(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
SMILESCOc1c([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc2c(c1OC)OCO2
InChIInChI=1S/C18H21N3O5S/c1-8(2)21-17-12(18(22)20-21)16(27-9(3)19-17)10-6-11-14(26-7-25-11)15(24-5)13(10)23-4/h6,8,16H,7H2,1-5H3,(H,20,22)/t16-/m0/s1
InChIKeyFTFIZMWAMGKBKT-INIZCTEOSA-N
XLogP3.39
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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)-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
methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate
CID 56761570
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-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56763206
(4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95392150
8-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4-propan-2-yl-10-thia-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-6,11-dione
CID 91972896
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972835
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972825
(4R)-4-(1,3-benzodioxol-5-yl)-1-cycloheptyl-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037585
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972827

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc2c(c1OC)OCO2.
What is the InChIKey of (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?
The InChIKey is FTFIZMWAMGKBKT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-8(2)21-17-12(18(22)20-21)16(27-9(3)19-17)10-6-11-14(26-7-25-11)15(24-5)13(10)23-4/h6,8,16H,7H2,1-5H3,(H,20,22)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97037620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).