4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile

C23H16ClN3O2S — CID 24562826

IUPAC4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
SMILESCOc1ccc(Cl)cc1CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H16ClN3O2S/c1-29-21-11-8-17(24)12-16(21)14-30-23-26-20-5-3-2-4-19(20)22(28)27(23)18-9-6-15(13-25)7-10-18/h2-12H,14H2,1H3
InChIKeyFXCHEOZGRHNJRD-UHFFFAOYSA-N
MW433.92 g/mol
LogP5.21
Rot. Bonds5

About 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile

4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile (PubChem CID 24562826) has the molecular formula C23H16ClN3O2S and a molecular weight of 433.92 g/mol. Its IUPAC name is 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
PubChem CID24562826
Molecular FormulaC23H16ClN3O2S
Molecular Weight433.92 g/mol
Exact Mass433.07
IUPAC Name4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
SMILESCOc1ccc(Cl)cc1CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H16ClN3O2S/c1-29-21-11-8-17(24)12-16(21)14-30-23-26-20-5-3-2-4-19(20)22(28)27(23)18-9-6-15(13-25)7-10-18/h2-12H,14H2,1H3
InChIKeyFXCHEOZGRHNJRD-UHFFFAOYSA-N
XLogP5.21
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
CID 46479373
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 42805887
4-[[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 5138655
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 46664543
2-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4214228
4-[[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 33111662
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3926131
2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile?
The IUPAC name of 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile (CID 24562826) is 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile is COc1ccc(Cl)cc1CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile?
The InChIKey is FXCHEOZGRHNJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O2S/c1-29-21-11-8-17(24)12-16(21)14-30-23-26-20-5-3-2-4-19(20)22(28)27(23)18-9-6-15(13-25)7-10-18/h2-12H,14H2,1H3.
What are the key properties of 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile?
4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile has a molecular weight of 433.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile is sourced from PubChem (CID 24562826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).