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

C42H31FN4S2 — CID 22031872

IUPAC4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESCCSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C42H31FN4S2/c1-2-48-39-25-24-38(49-39)41-35-26-30(20-23-37(35)44-28-45-41)36-27-47(46-40(36)29-18-21-34(43)22-19-29)42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-28H,2H2,1H3
InChIKeyNYRIEWHWFCBDSW-UHFFFAOYSA-N
MW674.87 g/mol
LogP10.98
Rot. Bonds9

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

4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline (PubChem CID 22031872) has the molecular formula C42H31FN4S2 and a molecular weight of 674.87 g/mol. Its IUPAC name is 4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline.

Molecular Properties

Compound Name4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
PubChem CID22031872
Molecular FormulaC42H31FN4S2
Molecular Weight674.87 g/mol
Exact Mass674.20
IUPAC Name4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
SMILESCCSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C42H31FN4S2/c1-2-48-39-25-24-38(49-39)41-35-26-30(20-23-37(35)44-28-45-41)36-27-47(46-40(36)29-18-21-34(43)22-19-29)42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-28H,2H2,1H3
InChIKeyNYRIEWHWFCBDSW-UHFFFAOYSA-N
XLogP10.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 510.98
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 4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
The IUPAC name of 4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline (CID 22031872) is 4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline.
What is the SMILES notation for 4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
The canonical SMILES for 4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline is CCSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1.
What is the InChIKey of 4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
The InChIKey is NYRIEWHWFCBDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31FN4S2/c1-2-48-39-25-24-38(49-39)41-35-26-30(20-23-37(35)44-28-45-41)36-27-47(46-40(36)29-18-21-34(43)22-19-29)42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-28H,2H2,1H3.
What are the key properties of 4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline?
4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline has a molecular weight of 674.87 g/mol, XLogP of 10.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylsulfanylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline is sourced from PubChem (CID 22031872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).