4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline

C34H24N4S — CID 22031639

IUPAC4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4ncnc(-c5cccs5)c4c3)cn2)cc1
InChIInChI=1S/C34H24N4S/c1-4-11-27(12-5-1)34(28-13-6-2-7-14-28,29-15-8-3-9-16-29)38-23-26(22-37-38)25-18-19-31-30(21-25)33(36-24-35-31)32-17-10-20-39-32/h1-24H
InChIKeyFDYOGDNEPUSAFY-UHFFFAOYSA-N
MW520.66 g/mol
LogP8.06
Rot. Bonds6

About 4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline

4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline (PubChem CID 22031639) has the molecular formula C34H24N4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline
PubChem CID22031639
Molecular FormulaC34H24N4S
Molecular Weight520.66 g/mol
Exact Mass520.17
IUPAC Name4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4ncnc(-c5cccs5)c4c3)cn2)cc1
InChIInChI=1S/C34H24N4S/c1-4-11-27(12-5-1)34(28-13-6-2-7-14-28,29-15-8-3-9-16-29)38-23-26(22-37-38)25-18-19-31-30(21-25)33(36-24-35-31)32-17-10-20-39-32/h1-24H
InChIKeyFDYOGDNEPUSAFY-UHFFFAOYSA-N
XLogP8.06
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline (CID 22031639) is 4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline is c1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4ncnc(-c5cccs5)c4c3)cn2)cc1.
What is the InChIKey of 4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline?
The InChIKey is FDYOGDNEPUSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4S/c1-4-11-27(12-5-1)34(28-13-6-2-7-14-28,29-15-8-3-9-16-29)38-23-26(22-37-38)25-18-19-31-30(21-25)33(36-24-35-31)32-17-10-20-39-32/h1-24H.
What are the key properties of 4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline?
4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline has a molecular weight of 520.66 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-6-(1-tritylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 22031639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).