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

C23H18N4O2S2 — CID 23537494

IUPAC6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
SMILESCc1ccc(-c2[nH]ncc2-c2ccc3ncnc(-c4ccc(S(C)(=O)=O)s4)c3c2)cc1
InChIInChI=1S/C23H18N4O2S2/c1-14-3-5-15(6-4-14)22-18(12-26-27-22)16-7-8-19-17(11-16)23(25-13-24-19)20-9-10-21(30-20)31(2,28)29/h3-13H,1-2H3,(H,26,27)
InChIKeyFNKLUCKBUJQYJJ-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.13
Rot. Bonds4

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

6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline (PubChem CID 23537494) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline.

Molecular Properties

Compound Name6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
PubChem CID23537494
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
SMILESCc1ccc(-c2[nH]ncc2-c2ccc3ncnc(-c4ccc(S(C)(=O)=O)s4)c3c2)cc1
InChIInChI=1S/C23H18N4O2S2/c1-14-3-5-15(6-4-14)22-18(12-26-27-22)16-7-8-19-17(11-16)23(25-13-24-19)20-9-10-21(30-20)31(2,28)29/h3-13H,1-2H3,(H,26,27)
InChIKeyFNKLUCKBUJQYJJ-UHFFFAOYSA-N
XLogP5.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The IUPAC name of 6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline (CID 23537494) is 6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline.
What is the SMILES notation for 6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The canonical SMILES for 6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline is Cc1ccc(-c2[nH]ncc2-c2ccc3ncnc(-c4ccc(S(C)(=O)=O)s4)c3c2)cc1.
What is the InChIKey of 6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
The InChIKey is FNKLUCKBUJQYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-14-3-5-15(6-4-14)22-18(12-26-27-22)16-7-8-19-17(11-16)23(25-13-24-19)20-9-10-21(30-20)31(2,28)29/h3-13H,1-2H3,(H,26,27).
What are the key properties of 6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline?
6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline has a molecular weight of 446.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline is sourced from PubChem (CID 23537494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).