ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H23N5O4S — CID 19617167

IUPACethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)sc2c1CCCC2
InChIInChI=1S/C24H23N5O4S/c1-2-33-24(32)20-16-10-6-7-11-18(16)34-22(20)27-19(30)13-28-14-25-21-17(23(28)31)12-26-29(21)15-8-4-3-5-9-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3,(H,27,30)
InChIKeyGNOICKPGDRSLAM-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.34
Rot. Bonds6

About ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19617167) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19617167
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Nameethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)sc2c1CCCC2
InChIInChI=1S/C24H23N5O4S/c1-2-33-24(32)20-16-10-6-7-11-18(16)34-22(20)27-19(30)13-28-14-25-21-17(23(28)31)12-26-29(21)15-8-4-3-5-9-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3,(H,27,30)
InChIKeyGNOICKPGDRSLAM-UHFFFAOYSA-N
XLogP3.34
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16507605
ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 44636499
2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 46426251
ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4809011
ethyl 2-[[(2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136862462
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 6,6-dioxo-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 16602862
propan-2-yl 3-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40824396
ethyl 2-[[2-[3-(4-oxoquinazolin-3-yl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 33357435
ethyl 2-[[2-[[4-oxo-1-(4-sulfamoylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135823279
ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16802749
ethyl 2-[[2-(3-formylindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2198330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19617167) is ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GNOICKPGDRSLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-2-33-24(32)20-16-10-6-7-11-18(16)34-22(20)27-19(30)13-28-14-25-21-17(23(28)31)12-26-29(21)15-8-4-3-5-9-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19617167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).