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

C20H25N3O4S — CID 56763206

IUPAC1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1ccc(C2SC(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)
InChIKeyHXJCHNZDWCYJKT-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.20
Rot. Bonds5

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

1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 56763206) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID56763206
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCOc1ccc(C2SC(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)
InChIKeyHXJCHNZDWCYJKT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 56763206) is 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 1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is COc1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C2CCCC2)c(OC)c1OC.
What is the InChIKey of 1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is HXJCHNZDWCYJKT-UHFFFAOYSA-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).
What are the key properties of 1-cyclopentyl-6-methyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
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 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 56763206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).