(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

C21H27N3O4S — CID 97267010

IUPAC(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
SMILESCOc1cccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)c1OC
InChIInChI=1S/C21H27N3O4S/c1-12-22-19-16(18(29-12)14-7-6-8-15(26-4)17(14)27-5)20(25)23-24(19)13-9-10-28-21(2,3)11-13/h6-8,13,18H,9-11H2,1-5H3,(H,23,25)/t13-,18+/m0/s1
InChIKeyOOYQKAXJFIUUGH-SCLBCKFNSA-N
MW417.53 g/mol
LogP4.21
Rot. Bonds4

About (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

(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 (PubChem CID 97267010) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97267010
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(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
SMILESCOc1cccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)c1OC
InChIInChI=1S/C21H27N3O4S/c1-12-22-19-16(18(29-12)14-7-6-8-15(26-4)17(14)27-5)20(25)23-24(19)13-9-10-28-21(2,3)11-13/h6-8,13,18H,9-11H2,1-5H3,(H,23,25)/t13-,18+/m0/s1
InChIKeyOOYQKAXJFIUUGH-SCLBCKFNSA-N
XLogP4.21
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-pyridin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426254
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-[2-(pyridin-2-ylmethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425702
(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
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
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264338
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426734
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425803
4-(3,4-difluorophenyl)-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 75356647
4-[(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]benzoic acid
CID 97426652
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426626

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@H]2SC(C)=Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)c1OC.
What is the InChIKey of (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?
The InChIKey is OOYQKAXJFIUUGH-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-12-22-19-16(18(29-12)14-7-6-8-15(26-4)17(14)27-5)20(25)23-24(19)13-9-10-28-21(2,3)11-13/h6-8,13,18H,9-11H2,1-5H3,(H,23,25)/t13-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97267010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).