4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline

C35H25N5O2S2 — CID 23537488

IUPAC4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline
SMILESCSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4[N+](=O)[O-])cc23)s1
InChIInChI=1S/C35H25N5O2S2/c1-43-32-20-19-31(44-32)33-28-21-24(17-18-30(28)36-23-37-33)29-22-39(38-34(29)40(41)42)35(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-23H,1H3
InChIKeyXFLRUEJXDYZVEK-UHFFFAOYSA-N
MW611.75 g/mol
LogP8.69
Rot. Bonds8

About 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline

4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline (PubChem CID 23537488) has the molecular formula C35H25N5O2S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline
PubChem CID23537488
Molecular FormulaC35H25N5O2S2
Molecular Weight611.75 g/mol
Exact Mass611.14
IUPAC Name4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline
SMILESCSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4[N+](=O)[O-])cc23)s1
InChIInChI=1S/C35H25N5O2S2/c1-43-32-20-19-31(44-32)33-28-21-24(17-18-30(28)36-23-37-33)29-22-39(38-34(29)40(41)42)35(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-23H,1H3
InChIKeyXFLRUEJXDYZVEK-UHFFFAOYSA-N
XLogP8.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline (CID 23537488) is 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline is CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4[N+](=O)[O-])cc23)s1.
What is the InChIKey of 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline?
The InChIKey is XFLRUEJXDYZVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N5O2S2/c1-43-32-20-19-31(44-32)33-28-21-24(17-18-30(28)36-23-37-33)29-22-39(38-34(29)40(41)42)35(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-23H,1H3.
What are the key properties of 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline?
4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline has a molecular weight of 611.75 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfanylthiophen-2-yl)-6-(3-nitro-1-tritylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 23537488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).