3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile

C18H15N3O4S — CID 167812058

IUPAC3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(C(O)Cn2cnc3cccc(C#N)c3c2=O)cc1
InChIInChI=1S/C18H15N3O4S/c1-26(24,25)14-7-5-12(6-8-14)16(22)10-21-11-20-15-4-2-3-13(9-19)17(15)18(21)23/h2-8,11,16,22H,10H2,1H3
InChIKeyARFCWRUTTWPFLB-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.41
Rot. Bonds4

About 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile

3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile (PubChem CID 167812058) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile
PubChem CID167812058
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(C(O)Cn2cnc3cccc(C#N)c3c2=O)cc1
InChIInChI=1S/C18H15N3O4S/c1-26(24,25)14-7-5-12(6-8-14)16(22)10-21-11-20-15-4-2-3-13(9-19)17(15)18(21)23/h2-8,11,16,22H,10H2,1H3
InChIKeyARFCWRUTTWPFLB-UHFFFAOYSA-N
XLogP1.41
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylsulfonylphenyl)-2-(3-phenyl-1,2,4-triazol-1-yl)ethanol
CID 111476962
5-bromo-3-(2-hydroxypropyl)quinazolin-4-one
CID 117263443
(1S)-1-(4-methylsulfonylphenyl)-2-(2-propylimidazol-1-yl)ethanol
CID 97243123
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]quinazolin-4-one
CID 110885190
3-(2-hydroxy-2-phenylethyl)pyrido[3,4-d]pyrimidin-4-one
CID 45212891
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
3-[(2S)-2-hydroxy-2-phenylethyl]-6-methoxyquinazolin-4-one
CID 166385913
2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 110897310
7-chloro-3-(2-hydroxy-2-phenylethyl)quinazolin-4-one
CID 17407106
3-(2-aminopropyl)-5-bromoquinazolin-4-one
CID 117263719
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile?
The IUPAC name of 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile (CID 167812058) is 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile.
What is the SMILES notation for 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile?
The canonical SMILES for 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile is CS(=O)(=O)c1ccc(C(O)Cn2cnc3cccc(C#N)c3c2=O)cc1.
What is the InChIKey of 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile?
The InChIKey is ARFCWRUTTWPFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-26(24,25)14-7-5-12(6-8-14)16(22)10-21-11-20-15-4-2-3-13(9-19)17(15)18(21)23/h2-8,11,16,22H,10H2,1H3.
What are the key properties of 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile?
3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile has a molecular weight of 369.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]-4-oxoquinazoline-5-carbonitrile is sourced from PubChem (CID 167812058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).