diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C24H29N5O6S — CID 16896671

IUPACdiethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(CC)cc2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C24H29N5O6S/c1-7-16-11-18(31)28(24(25-16)29-14(5)10-13(4)27-29)12-17(30)26-21-19(22(32)34-8-2)15(6)20(36-21)23(33)35-9-3/h10-11H,7-9,12H2,1-6H3,(H,26,30)
InChIKeyUSIBIJGUNNRSGE-UHFFFAOYSA-N
MW515.59 g/mol
LogP2.97
Rot. Bonds9

About diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 16896671) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID16896671
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Namediethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(CC)cc2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C24H29N5O6S/c1-7-16-11-18(31)28(24(25-16)29-14(5)10-13(4)27-29)12-17(30)26-21-19(22(32)34-8-2)15(6)20(36-21)23(33)35-9-3/h10-11H,7-9,12H2,1-6H3,(H,26,30)
InChIKeyUSIBIJGUNNRSGE-UHFFFAOYSA-N
XLogP2.97
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 16896671) is diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(CC)cc2=O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is USIBIJGUNNRSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-7-16-11-18(31)28(24(25-16)29-14(5)10-13(4)27-29)12-17(30)26-21-19(22(32)34-8-2)15(6)20(36-21)23(33)35-9-3/h10-11H,7-9,12H2,1-6H3,(H,26,30).
What are the key properties of diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 515.59 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 16896671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).