butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate

C23H24N4O3S — CID 40784995

IUPACbutyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)cc1
InChIInChI=1S/C23H24N4O3S/c1-2-3-14-30-22(29)16-8-10-17(11-9-16)25-21(28)15-31-23-26-19-7-5-4-6-18(19)20-12-13-24-27(20)23/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyLIUBRVKLSBHUPW-FQEVSTJZSA-N
MW436.54 g/mol
LogP4.75
Rot. Bonds7

About butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate

butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 40784995) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID40784995
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Namebutyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)cc1
InChIInChI=1S/C23H24N4O3S/c1-2-3-14-30-22(29)16-8-10-17(11-9-16)25-21(28)15-31-23-26-19-7-5-4-6-18(19)20-12-13-24-27(20)23/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyLIUBRVKLSBHUPW-FQEVSTJZSA-N
XLogP4.75
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-naphthalen-1-ylacetamide
CID 3406241
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-methyl-N-phenylacetamide
CID 3887874
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
butyl 4-[(2-indol-1-ylacetyl)amino]benzoate
CID 4606579
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2468580
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 55518313

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate (CID 40784995) is butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)cc1.
What is the InChIKey of butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is LIUBRVKLSBHUPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-2-3-14-30-22(29)16-8-10-17(11-9-16)25-21(28)15-31-23-26-19-7-5-4-6-18(19)20-12-13-24-27(20)23/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,25,28)/t20-/m0/s1.
What are the key properties of butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate?
butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 436.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[[(10bS)-1,10b-dihydropyrazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 40784995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).