1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C23H23N5O3S — CID 135893229

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESC#CCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC
InChIInChI=1S/C23H23N5O3S/c1-6-9-31-17-8-7-16(11-18(17)30-5)21-20-15(4)27-28(22(20)26-19(29)12-32-21)23-24-13(2)10-14(3)25-23/h1,7-8,10-11,21H,9,12H2,2-5H3,(H,26,29)
InChIKeyCYNOAQGAAQREPF-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.38
Rot. Bonds5

About 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135893229) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135893229
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESC#CCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC
InChIInChI=1S/C23H23N5O3S/c1-6-9-31-17-8-7-16(11-18(17)30-5)21-20-15(4)27-28(22(20)26-19(29)12-32-21)23-24-13(2)10-14(3)25-23/h1,7-8,10-11,21H,9,12H2,2-5H3,(H,26,29)
InChIKeyCYNOAQGAAQREPF-UHFFFAOYSA-N
XLogP3.38
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-2-methoxyphenoxy]acetamide
CID 136833057
1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823425
2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide
CID 135654688
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-propoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871172
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135880621
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546804
(4S)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871626
(4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950629
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871233
1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823654
(4S)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916894
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823470

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135893229) is 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is C#CCOc1ccc(C2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is CYNOAQGAAQREPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-6-9-31-17-8-7-16(11-18(17)30-5)21-20-15(4)27-28(22(20)26-19(29)12-32-21)23-24-13(2)10-14(3)25-23/h1,7-8,10-11,21H,9,12H2,2-5H3,(H,26,29).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 449.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135893229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).