ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C23H23N5O4S2 — CID 135534196

IUPACethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)sc(CC)c1C
InChIInChI=1S/C23H23N5O4S2/c1-4-16-13(3)18(22(31)32-5-2)21(34-16)25-17(29)12-33-23-26-19-15(20(30)27-23)11-24-28(19)14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,25,29)(H,26,27,30)
InChIKeySKDXQEWPXVITGA-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.95
Rot. Bonds8

About ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 135534196) has the molecular formula C23H23N5O4S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID135534196
Molecular FormulaC23H23N5O4S2
Molecular Weight497.60 g/mol
Exact Mass497.12
IUPAC Nameethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)sc(CC)c1C
InChIInChI=1S/C23H23N5O4S2/c1-4-16-13(3)18(22(31)32-5-2)21(34-16)25-17(29)12-33-23-26-19-15(20(30)27-23)11-24-28(19)14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,25,29)(H,26,27,30)
InChIKeySKDXQEWPXVITGA-UHFFFAOYSA-N
XLogP3.95
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 5-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 136637697
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
N-naphthalen-1-yl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135620276
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 135496720
ethyl 2-[[2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 135893342
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-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 136637678
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate
CID 135697724
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-phenylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 156778739
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 135534196) is ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)sc(CC)c1C.
What is the InChIKey of ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SKDXQEWPXVITGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S2/c1-4-16-13(3)18(22(31)32-5-2)21(34-16)25-17(29)12-33-23-26-19-15(20(30)27-23)11-24-28(19)14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,25,29)(H,26,27,30).
What are the key properties of ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-methyl-2-[[2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 135534196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).