(4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C20H25N3O4S — CID 95392150

IUPAC(4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)c(OC)c1OC
InChIInChI=1S/C20H25N3O4S/c1-11-21-19-15(20(24)22-23(19)12-7-5-6-8-12)18(28-11)13-9-10-14(25-2)17(27-4)16(13)26-3/h9-10,12,18H,5-8H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyHXJCHNZDWCYJKT-SFHVURJKSA-N
MW403.50 g/mol
LogP4.20
Rot. Bonds5

About (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 95392150) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID95392150
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)c(OC)c1OC
InChIInChI=1S/C20H25N3O4S/c1-11-21-19-15(20(24)22-23(19)12-7-5-6-8-12)18(28-11)13-9-10-14(25-2)17(27-4)16(13)26-3/h9-10,12,18H,5-8H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyHXJCHNZDWCYJKT-SFHVURJKSA-N
XLogP4.20
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56763206
1-cyclohexyl-4-(2,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762649
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972827
(4R)-1-cycloheptyl-4-(3,4-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391703
(4R)-1-cyclopentyl-6-methyl-4-(2,4,6-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95392184
1-cyclohexyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56762864
(4R)-4-(2,3-dimethoxyphenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267010
(4R)-1-cycloheptyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391819
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(4-methoxynaphthalen-1-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425776
(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
1-cyclopentyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56761865
1-cyclohexyl-4-(3-hydroxyphenyl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56763006

Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 95392150) is (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1ccc([C@@H]2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)c(OC)c1OC.
What is the InChIKey of (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is HXJCHNZDWCYJKT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-11-21-19-15(20(24)22-23(19)12-7-5-6-8-12)18(28-11)13-9-10-14(25-2)17(27-4)16(13)26-3/h9-10,12,18H,5-8H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 403.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 95392150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).