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

C22H22N4O3S — CID 4779718

IUPACpropyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-13-29-21(28)15-7-9-16(10-8-15)24-20(27)14-30-22-25-18-6-4-3-5-17(18)19-11-12-23-26(19)22/h3-10,12,19H,2,11,13-14H2,1H3,(H,24,27)
InChIKeyGUTHIXWGJHPZKA-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.36
Rot. Bonds6

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

propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 4779718) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate
PubChem CID4779718
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Namepropyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIInChI=1S/C22H22N4O3S/c1-2-13-29-21(28)15-7-9-16(10-8-15)24-20(27)14-30-22-25-18-6-4-3-5-17(18)19-11-12-23-26(19)22/h3-10,12,19H,2,11,13-14H2,1H3,(H,24,27)
InChIKeyGUTHIXWGJHPZKA-UHFFFAOYSA-N
XLogP4.36
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate (CID 4779718) is propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1.
What is the InChIKey of propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is GUTHIXWGJHPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-2-13-29-21(28)15-7-9-16(10-8-15)24-20(27)14-30-22-25-18-6-4-3-5-17(18)19-11-12-23-26(19)22/h3-10,12,19H,2,11,13-14H2,1H3,(H,24,27).
What are the key properties of propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate?
propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 422.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 4779718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).