4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline

C43H31FN4O2S2 — CID 22031442

IUPAC4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESO=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1)C1CC1
InChIInChI=1S/C43H31FN4O2S2/c44-34-19-16-29(17-20-34)41-37(30-18-23-38-36(26-30)42(46-28-45-38)39-24-25-40(51-39)52(49,50)35-21-22-35)27-48(47-41)43(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-20,23-28,35H,21-22H2
InChIKeyOQECKBYGHAQXSX-UHFFFAOYSA-N
MW718.88 g/mol
LogP9.80
Rot. Bonds9

About 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline

4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline (PubChem CID 22031442) has the molecular formula C43H31FN4O2S2 and a molecular weight of 718.88 g/mol. Its IUPAC name is 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline.

Molecular Properties

Compound Name4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
PubChem CID22031442
Molecular FormulaC43H31FN4O2S2
Molecular Weight718.88 g/mol
Exact Mass718.19
IUPAC Name4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESO=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1)C1CC1
InChIInChI=1S/C43H31FN4O2S2/c44-34-19-16-29(17-20-34)41-37(30-18-23-38-36(26-30)42(46-28-45-38)39-24-25-40(51-39)52(49,50)35-21-22-35)27-48(47-41)43(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-20,23-28,35H,21-22H2
InChIKeyOQECKBYGHAQXSX-UHFFFAOYSA-N
XLogP9.80
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 59.80
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-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
The IUPAC name of 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline (CID 22031442) is 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline.
What is the SMILES notation for 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
The canonical SMILES for 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline is O=S(=O)(c1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1)C1CC1.
What is the InChIKey of 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
The InChIKey is OQECKBYGHAQXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31FN4O2S2/c44-34-19-16-29(17-20-34)41-37(30-18-23-38-36(26-30)42(46-28-45-38)39-24-25-40(51-39)52(49,50)35-21-22-35)27-48(47-41)43(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-20,23-28,35H,21-22H2.
What are the key properties of 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline has a molecular weight of 718.88 g/mol, XLogP of 9.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline is sourced from PubChem (CID 22031442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).