6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline

C22H15FN4O2S2 — CID 10165072

IUPAC6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
SMILESCS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C22H15FN4O2S2/c1-31(28,29)20-9-8-19(30-20)22-16-10-14(4-7-18(16)24-12-25-22)17-11-26-27-21(17)13-2-5-15(23)6-3-13/h2-12H,1H3,(H,26,27)
InChIKeyHQYFKADWQMWTEJ-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.96
Rot. Bonds4

About 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline

6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline (PubChem CID 10165072) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
PubChem CID10165072
Molecular FormulaC22H15FN4O2S2
Molecular Weight450.52 g/mol
Exact Mass450.06
IUPAC Name6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
SMILESCS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C22H15FN4O2S2/c1-31(28,29)20-9-8-19(30-20)22-16-10-14(4-7-18(16)24-12-25-22)17-11-26-27-21(17)13-2-5-15(23)6-3-13/h2-12H,1H3,(H,26,27)
InChIKeyHQYFKADWQMWTEJ-UHFFFAOYSA-N
XLogP4.96
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The IUPAC name of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline (CID 10165072) is 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline is CS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)s1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The InChIKey is HQYFKADWQMWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c1-31(28,29)20-9-8-19(30-20)22-16-10-14(4-7-18(16)24-12-25-22)17-11-26-27-21(17)13-2-5-15(23)6-3-13/h2-12H,1H3,(H,26,27).
What are the key properties of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline has a molecular weight of 450.52 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline is sourced from PubChem (CID 10165072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).