2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate

C24H22N4O5S — CID 19440402

IUPAC2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn3c(-c4ccc(C)cc4)ccnc23)c(C(=O)OC)c1C
InChIInChI=1S/C24H22N4O5S/c1-5-33-24(31)19-14(3)18(23(30)32-4)22(34-19)27-21(29)16-12-26-28-17(10-11-25-20(16)28)15-8-6-13(2)7-9-15/h6-12H,5H2,1-4H3,(H,27,29)
InChIKeyFZQPDILKVNGOGM-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.29
Rot. Bonds6

About 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19440402) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19440402
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn3c(-c4ccc(C)cc4)ccnc23)c(C(=O)OC)c1C
InChIInChI=1S/C24H22N4O5S/c1-5-33-24(31)19-14(3)18(23(30)32-4)22(34-19)27-21(29)16-12-26-28-17(10-11-25-20(16)28)15-8-6-13(2)7-9-15/h6-12H,5H2,1-4H3,(H,27,29)
InChIKeyFZQPDILKVNGOGM-UHFFFAOYSA-N
XLogP4.29
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-carbamoyl-4-methyl-2-[(7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]thiophene-3-carboxylate
CID 19416686
ethyl 5-carbamoyl-2-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19414801
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
methyl 2-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]acetate
CID 19440492
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19440621
N-[4-(diethylamino)phenyl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440362
N-[1-(methoxymethyl)pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19411087
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
propan-2-yl 1-ethyl-4-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19404572
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476073

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19440402) is 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cnn3c(-c4ccc(C)cc4)ccnc23)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is FZQPDILKVNGOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-5-33-24(31)19-14(3)18(23(30)32-4)22(34-19)27-21(29)16-12-26-28-17(10-11-25-20(16)28)15-8-6-13(2)7-9-15/h6-12H,5H2,1-4H3,(H,27,29).
What are the key properties of 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 478.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 3-methyl-5-[[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19440402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).