tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate

C31H32N4O4S — CID 129182572

IUPACtert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate
SMILESCc1c(-n2cccn2)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N4O4S/c1-20-23-25(36)35(31(5,6)28(37)39-30(2,3)4)29(38)34(27(23)40-26(20)33-19-13-18-32-33)24(21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-19,24H,1-6H3
InChIKeyULUGLWWXCJMFGT-UHFFFAOYSA-N
MW556.69 g/mol
LogP5.43
Rot. Bonds6

About tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate

tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate (PubChem CID 129182572) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate
PubChem CID129182572
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Nametert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate
SMILESCc1c(-n2cccn2)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32N4O4S/c1-20-23-25(36)35(31(5,6)28(37)39-30(2,3)4)29(38)34(27(23)40-26(20)33-19-13-18-32-33)24(21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-19,24H,1-6H3
InChIKeyULUGLWWXCJMFGT-UHFFFAOYSA-N
XLogP5.43
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate;2-methyl-2-[5-methyl-2,4-dioxo-1-[(2R)-2-phenyl-2-propan-2-yloxyethyl]-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid;1H-1,2,4-triazole
CID 157416676
2-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
CID 129165157
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
tert-butyl 2-[1-(2-butan-2-yloxy-2-phenylethyl)-6-(ethoxymethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
CID 123524308
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
4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid
CID 135317194
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
CID 145319364
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-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
CID 140790521
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 129165165
2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 129165163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate?
The IUPAC name of tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate (CID 129182572) is tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate is Cc1c(-n2cccn2)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate?
The InChIKey is ULUGLWWXCJMFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-20-23-25(36)35(31(5,6)28(37)39-30(2,3)4)29(38)34(27(23)40-26(20)33-19-13-18-32-33)24(21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-19,24H,1-6H3.
What are the key properties of tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate?
tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate has a molecular weight of 556.69 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzhydryl-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate is sourced from PubChem (CID 129182572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).