2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C24H26N4O5S — CID 145319445

IUPAC2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccc(C)cc1CCn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21
InChIInChI=1S/C24H26N4O5S/c1-14-7-8-17(33-5)16(13-14)9-12-26-21-18(15(2)20(34-21)27-11-6-10-25-27)19(29)28(23(26)32)24(3,4)22(30)31/h6-8,10-11,13H,9,12H2,1-5H3,(H,30,31)
InChIKeyBQUDNNBBGQZAIH-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.10
Rot. Bonds7

About 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 145319445) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID145319445
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccc(C)cc1CCn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21
InChIInChI=1S/C24H26N4O5S/c1-14-7-8-17(33-5)16(13-14)9-12-26-21-18(15(2)20(34-21)27-11-6-10-25-27)19(29)28(23(26)32)24(3,4)22(30)31/h6-8,10-11,13H,9,12H2,1-5H3,(H,30,31)
InChIKeyBQUDNNBBGQZAIH-UHFFFAOYSA-N
XLogP3.10
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;oxan-4-ol
CID 145319377
1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
CID 135228470
3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 145319356
2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 129231578
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
CID 145319631
N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol
CID 142401810
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methoxyethanol
CID 145319483
(2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol
CID 145319378
N-ethyl-2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol
CID 145319427
3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129177238
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;molecular hydrogen;propan-2-ol
CID 145319664
2-[1-[2-[2-(2-cyanoethoxy)phenyl]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 145320098

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 145319445) is 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccc(C)cc1CCn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21.
What is the InChIKey of 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is BQUDNNBBGQZAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-14-7-8-17(33-5)16(13-14)9-12-26-21-18(15(2)20(34-21)27-11-6-10-25-27)19(29)28(23(26)32)24(3,4)22(30)31/h6-8,10-11,13H,9,12H2,1-5H3,(H,30,31).
What are the key properties of 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 482.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 145319445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).