2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C21H24N4O5S — CID 19440621

IUPAC2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cnn3c(C)cc(C)nc23)sc(C(=O)OCC)c1C
InChIInChI=1S/C21H24N4O5S/c1-6-8-30-20(27)15-13(5)16(21(28)29-7-2)31-19(15)24-18(26)14-10-22-25-12(4)9-11(3)23-17(14)25/h9-10H,6-8H2,1-5H3,(H,24,26)
InChIKeyUEYRVXAVUMMRQO-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.71
Rot. Bonds7

About 2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19440621) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19440621
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cnn3c(C)cc(C)nc23)sc(C(=O)OCC)c1C
InChIInChI=1S/C21H24N4O5S/c1-6-8-30-20(27)15-13(5)16(21(28)29-7-2)31-19(15)24-18(26)14-10-22-25-12(4)9-11(3)23-17(14)25/h9-10H,6-8H2,1-5H3,(H,24,26)
InChIKeyUEYRVXAVUMMRQO-UHFFFAOYSA-N
XLogP3.71
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

propyl 5-carbamoyl-2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19440620
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19440605
ethyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19440794
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19449329
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate
CID 47494468
2-O-ethyl 4-O-propyl 5-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19511252
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methylpyrazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19474527
2-O-ethyl 4-O-propyl 5-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19506779
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
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262739

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 19440621) is 2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2cnn3c(C)cc(C)nc23)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is UEYRVXAVUMMRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-6-8-30-20(27)15-13(5)16(21(28)29-7-2)31-19(15)24-18(26)14-10-22-25-12(4)9-11(3)23-17(14)25/h9-10H,6-8H2,1-5H3,(H,24,26).
What are the key properties of 2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.71, 7 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-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19440621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).