4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline

C36H28N4O2S2 — CID 22031641

IUPAC4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncnc(-c3ccc(S(C)(=O)=O)s3)c2c1
InChIInChI=1S/C36H28N4O2S2/c1-25-31(26-18-19-32-30(22-26)35(38-24-37-32)33-20-21-34(43-33)44(2,41)42)23-40(39-25)36(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,1-2H3
InChIKeyNDYDAHCWBUZEBG-UHFFFAOYSA-N
MW612.78 g/mol
LogP7.77
Rot. Bonds7

About 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline

4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline (PubChem CID 22031641) has the molecular formula C36H28N4O2S2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline
PubChem CID22031641
Molecular FormulaC36H28N4O2S2
Molecular Weight612.78 g/mol
Exact Mass612.17
IUPAC Name4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline
SMILESCc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncnc(-c3ccc(S(C)(=O)=O)s3)c2c1
InChIInChI=1S/C36H28N4O2S2/c1-25-31(26-18-19-32-30(22-26)35(38-24-37-32)33-20-21-34(43-33)44(2,41)42)23-40(39-25)36(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,1-2H3
InChIKeyNDYDAHCWBUZEBG-UHFFFAOYSA-N
XLogP7.77
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline (CID 22031641) is 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline is Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncnc(-c3ccc(S(C)(=O)=O)s3)c2c1.
What is the InChIKey of 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline?
The InChIKey is NDYDAHCWBUZEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O2S2/c1-25-31(26-18-19-32-30(22-26)35(38-24-37-32)33-20-21-34(43-33)44(2,41)42)23-40(39-25)36(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,1-2H3.
What are the key properties of 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline?
4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline has a molecular weight of 612.78 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 22031641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).