methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate

C20H18N4O3S — CID 4779716

IUPACmethyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIInChI=1S/C20H18N4O3S/c1-27-19(26)13-6-8-14(9-7-13)22-18(25)12-28-20-23-16-5-3-2-4-15(16)17-10-11-21-24(17)20/h2-9,11,17H,10,12H2,1H3,(H,22,25)
InChIKeyAVDIWZOSENMFON-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.58
Rot. Bonds4

About methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate

methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 4779716) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate
PubChem CID4779716
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Namemethyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIInChI=1S/C20H18N4O3S/c1-27-19(26)13-6-8-14(9-7-13)22-18(25)12-28-20-23-16-5-3-2-4-15(16)17-10-11-21-24(17)20/h2-9,11,17H,10,12H2,1H3,(H,22,25)
InChIKeyAVDIWZOSENMFON-UHFFFAOYSA-N
XLogP3.58
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate (CID 4779716) is methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1.
What is the InChIKey of methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is AVDIWZOSENMFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-27-19(26)13-6-8-14(9-7-13)22-18(25)12-28-20-23-16-5-3-2-4-15(16)17-10-11-21-24(17)20/h2-9,11,17H,10,12H2,1H3,(H,22,25).
What are the key properties of methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate?
methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 394.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 4779716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).