3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one

C35H30N6O2S2 — CID 86820118

IUPAC3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCC(C)(C)c1ccc(-c2nn3c(SCC(=O)N4N=C(c5ccccc5)CC4c4cccs4)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C35H30N6O2S2/c1-35(2,3)24-17-15-23(16-18-24)31-33(43)37-32-25-12-7-8-13-26(25)36-34(41(32)39-31)45-21-30(42)40-28(29-14-9-19-44-29)20-27(38-40)22-10-5-4-6-11-22/h4-19,28H,20-21H2,1-3H3
InChIKeyHUCCFXXXOYCFPG-UHFFFAOYSA-N
MW630.80 g/mol
LogP7.13
Rot. Bonds6

About 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one

3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 86820118) has the molecular formula C35H30N6O2S2 and a molecular weight of 630.80 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID86820118
Molecular FormulaC35H30N6O2S2
Molecular Weight630.80 g/mol
Exact Mass630.19
IUPAC Name3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCC(C)(C)c1ccc(-c2nn3c(SCC(=O)N4N=C(c5ccccc5)CC4c4cccs4)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C35H30N6O2S2/c1-35(2,3)24-17-15-23(16-18-24)31-33(43)37-32-25-12-7-8-13-26(25)36-34(41(32)39-31)45-21-30(42)40-28(29-14-9-19-44-29)20-27(38-40)22-10-5-4-6-11-22/h4-19,28H,20-21H2,1-3H3
InChIKeyHUCCFXXXOYCFPG-UHFFFAOYSA-N
XLogP7.13
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 86820118) is 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one is CC(C)(C)c1ccc(-c2nn3c(SCC(=O)N4N=C(c5ccccc5)CC4c4cccs4)nc4ccccc4c3nc2=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is HUCCFXXXOYCFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O2S2/c1-35(2,3)24-17-15-23(16-18-24)31-33(43)37-32-25-12-7-8-13-26(25)36-34(41(32)39-31)45-21-30(42)40-28(29-14-9-19-44-29)20-27(38-40)22-10-5-4-6-11-22/h4-19,28H,20-21H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 630.80 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-[2-oxo-2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 86820118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).