ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

C22H21N5O5S — CID 4825942

IUPACethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21N5O5S/c1-4-32-21(30)14-10-15(13-8-6-5-7-9-13)33-19(14)24-16(28)11-27-12-23-18-17(27)20(29)26(3)22(31)25(18)2/h5-10,12H,4,11H2,1-3H3,(H,24,28)
InChIKeyQMOTWZAXHNXXIU-UHFFFAOYSA-N
MW467.51 g/mol
LogP1.98
Rot. Bonds6

About ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 4825942) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID4825942
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Nameethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21N5O5S/c1-4-32-21(30)14-10-15(13-8-6-5-7-9-13)33-19(14)24-16(28)11-27-12-23-18-17(27)20(29)26(3)22(31)25(18)2/h5-10,12H,4,11H2,1-3H3,(H,24,28)
InChIKeyQMOTWZAXHNXXIU-UHFFFAOYSA-N
XLogP1.98
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-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
diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 16550938
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 7504335
3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2121141
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 5-phenyl-2-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 35569915
ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55414773
ethyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228644
ethyl 2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228643
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 4825942) is ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is QMOTWZAXHNXXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-4-32-21(30)14-10-15(13-8-6-5-7-9-13)33-19(14)24-16(28)11-27-12-23-18-17(27)20(29)26(3)22(31)25(18)2/h5-10,12H,4,11H2,1-3H3,(H,24,28).
What are the key properties of ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4825942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).