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

C22H14ClFN4O2S2 — CID 10299764

IUPAC6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
SMILESCS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(Cl)cc4F)cc23)s1
InChIInChI=1S/C22H14ClFN4O2S2/c1-32(29,30)20-7-6-19(31-20)22-15-8-12(2-5-18(15)25-11-26-22)16-10-27-28-21(16)14-4-3-13(23)9-17(14)24/h2-11H,1H3,(H,27,28)
InChIKeyLTIMPMKJKUOXQF-UHFFFAOYSA-N
MW484.97 g/mol
LogP5.61
Rot. Bonds4

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

6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline (PubChem CID 10299764) has the molecular formula C22H14ClFN4O2S2 and a molecular weight of 484.97 g/mol. Its IUPAC name is 6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline.

Molecular Properties

Compound Name6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
PubChem CID10299764
Molecular FormulaC22H14ClFN4O2S2
Molecular Weight484.97 g/mol
Exact Mass484.02
IUPAC Name6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
SMILESCS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(Cl)cc4F)cc23)s1
InChIInChI=1S/C22H14ClFN4O2S2/c1-32(29,30)20-7-6-19(31-20)22-15-8-12(2-5-18(15)25-11-26-22)16-10-27-28-21(16)14-4-3-13(23)9-17(14)24/h2-11H,1H3,(H,27,28)
InChIKeyLTIMPMKJKUOXQF-UHFFFAOYSA-N
XLogP5.61
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.97
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The IUPAC name of 6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline (CID 10299764) is 6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline.
What is the SMILES notation for 6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The canonical SMILES for 6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline is CS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(Cl)cc4F)cc23)s1.
What is the InChIKey of 6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The InChIKey is LTIMPMKJKUOXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O2S2/c1-32(29,30)20-7-6-19(31-20)22-15-8-12(2-5-18(15)25-11-26-22)16-10-27-28-21(16)14-4-3-13(23)9-17(14)24/h2-11H,1H3,(H,27,28).
What are the key properties of 6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline has a molecular weight of 484.97 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline is sourced from PubChem (CID 10299764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).