ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate

C19H16N4O4S — CID 135697724

IUPACethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H16N4O4S/c1-2-26-18(25)13-8-9-27-15(13)11-28-19-21-16-14(17(24)22-19)10-20-23(16)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,21,22,24)
InChIKeyQTTIWIRGTUAGJV-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.17
Rot. Bonds6

About ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate

ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 135697724) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID135697724
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Nameethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H16N4O4S/c1-2-26-18(25)13-8-9-27-15(13)11-28-19-21-16-14(17(24)22-19)10-20-23(16)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,21,22,24)
InChIKeyQTTIWIRGTUAGJV-UHFFFAOYSA-N
XLogP3.17
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate with MolForge

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Related Compounds

ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
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)sulfanyl]butanoate
CID 135482436
ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 136637717
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
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135464775
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 136960038
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
ethyl 2-[[2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetyl]amino]acetate
CID 136637678

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate (CID 135697724) is ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is QTTIWIRGTUAGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-2-26-18(25)13-8-9-27-15(13)11-28-19-21-16-14(17(24)22-19)10-20-23(16)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,21,22,24).
What are the key properties of ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate?
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 135697724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).