6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline

C41H28F2N4S2 — CID 22031960

IUPAC6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline
SMILESCSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cc23)s1
InChIInChI=1S/C41H28F2N4S2/c1-48-38-22-21-37(49-38)40-33-23-27(17-20-36(33)44-26-45-40)34-25-47(46-39(34)32-19-18-31(42)24-35(32)43)41(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-26H,1H3
InChIKeyLBXNMPZOJBGAHO-UHFFFAOYSA-N
MW678.83 g/mol
LogP10.73
Rot. Bonds8

About 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline

6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline (PubChem CID 22031960) has the molecular formula C41H28F2N4S2 and a molecular weight of 678.83 g/mol. Its IUPAC name is 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline.

Molecular Properties

Compound Name6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline
PubChem CID22031960
Molecular FormulaC41H28F2N4S2
Molecular Weight678.83 g/mol
Exact Mass678.17
IUPAC Name6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline
SMILESCSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cc23)s1
InChIInChI=1S/C41H28F2N4S2/c1-48-38-22-21-37(49-38)40-33-23-27(17-20-36(33)44-26-45-40)34-25-47(46-39(34)32-19-18-31(42)24-35(32)43)41(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-26H,1H3
InChIKeyLBXNMPZOJBGAHO-UHFFFAOYSA-N
XLogP10.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline?
The IUPAC name of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline (CID 22031960) is 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline.
What is the SMILES notation for 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline?
The canonical SMILES for 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline is CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4F)cc23)s1.
What is the InChIKey of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline?
The InChIKey is LBXNMPZOJBGAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F2N4S2/c1-48-38-22-21-37(49-38)40-33-23-27(17-20-36(33)44-26-45-40)34-25-47(46-39(34)32-19-18-31(42)24-35(32)43)41(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-26H,1H3.
What are the key properties of 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline?
6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline has a molecular weight of 678.83 g/mol, XLogP of 10.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline is sourced from PubChem (CID 22031960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).