ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate

C18H21N5O4S — CID 43038803

IUPACethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C18H21N5O4S/c1-4-11-8-12(18(26)27-5-2)16(28-11)21-14(24)6-7-23-10-19-15-13(17(23)25)9-20-22(15)3/h8-10H,4-7H2,1-3H3,(H,21,24)
InChIKeyRGEXTBHLIVSUND-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.96
Rot. Bonds7

About ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate (PubChem CID 43038803) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate
PubChem CID43038803
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Nameethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C18H21N5O4S/c1-4-11-8-12(18(26)27-5-2)16(28-11)21-14(24)6-7-23-10-19-15-13(17(23)25)9-20-22(15)3/h8-10H,4-7H2,1-3H3,(H,21,24)
InChIKeyRGEXTBHLIVSUND-UHFFFAOYSA-N
XLogP1.96
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 17429790
ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
ethyl 5-ethyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]thiophene-3-carboxylate
CID 51294975
methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
CID 16593148
1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470652
ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 31927490
4-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496208
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-phenylpropanamide
CID 17492925
ethyl 5-ethyl-2-[3-(ethylamino)propanoylamino]thiophene-3-carboxylate
CID 62834986
ethyl 5-ethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2646789
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
N-(3-acetamidophenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16590618

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate (CID 43038803) is ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CCn1cnc2c(cnn2C)c1=O.
What is the InChIKey of ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is RGEXTBHLIVSUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-4-11-8-12(18(26)27-5-2)16(28-11)21-14(24)6-7-23-10-19-15-13(17(23)25)9-20-22(15)3/h8-10H,4-7H2,1-3H3,(H,21,24).
What are the key properties of ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 43038803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).