(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate

C22H24N4O5S — CID 135984350

IUPAC(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)OCc1cc2c3ccccc3[nH]c(=O)n2n1
InChIInChI=1S/C22H24N4O5S/c1-13(12-32-14(2)27)20(28)25-9-5-8-18(25)21(29)31-11-15-10-19-16-6-3-4-7-17(16)23-22(30)26(19)24-15/h3-4,6-7,10,13,18H,5,8-9,11-12H2,1-2H3,(H,23,30)/t13?,18-/m0/s1
InChIKeyCNVUJCQWUCPURT-UWBLVGDVSA-N
MW456.52 g/mol
LogP2.13
Rot. Bonds6

About (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate

(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 135984350) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID135984350
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)OCc1cc2c3ccccc3[nH]c(=O)n2n1
InChIInChI=1S/C22H24N4O5S/c1-13(12-32-14(2)27)20(28)25-9-5-8-18(25)21(29)31-11-15-10-19-16-6-3-4-7-17(16)23-22(30)26(19)24-15/h3-4,6-7,10,13,18H,5,8-9,11-12H2,1-2H3,(H,23,30)/t13?,18-/m0/s1
InChIKeyCNVUJCQWUCPURT-UWBLVGDVSA-N
XLogP2.13
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate (CID 135984350) is (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate is CC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)OCc1cc2c3ccccc3[nH]c(=O)n2n1.
What is the InChIKey of (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is CNVUJCQWUCPURT-UWBLVGDVSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-13(12-32-14(2)27)20(28)25-9-5-8-18(25)21(29)31-11-15-10-19-16-6-3-4-7-17(16)23-22(30)26(19)24-15/h3-4,6-7,10,13,18H,5,8-9,11-12H2,1-2H3,(H,23,30)/t13?,18-/m0/s1.
What are the key properties of (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate?
(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 135984350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).