7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one

C22H18ClN3OS — CID 35191278

IUPAC7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCc3cccnc3)nc3cc(Cl)ccc3c2=O)c1C
InChIInChI=1S/C22H18ClN3OS/c1-14-5-3-7-20(15(14)2)26-21(27)18-9-8-17(23)11-19(18)25-22(26)28-13-16-6-4-10-24-12-16/h3-12H,13H2,1-2H3
InChIKeyZUCMIQMNDJVGLC-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.34
Rot. Bonds4

About 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one

7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 35191278) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
PubChem CID35191278
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCc3cccnc3)nc3cc(Cl)ccc3c2=O)c1C
InChIInChI=1S/C22H18ClN3OS/c1-14-5-3-7-20(15(14)2)26-21(27)18-9-8-17(23)11-19(18)25-22(26)28-13-16-6-4-10-24-12-16/h3-12H,13H2,1-2H3
InChIKeyZUCMIQMNDJVGLC-UHFFFAOYSA-N
XLogP5.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one (CID 35191278) is 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one is Cc1cccc(-n2c(SCc3cccnc3)nc3cc(Cl)ccc3c2=O)c1C.
What is the InChIKey of 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is ZUCMIQMNDJVGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c1-14-5-3-7-20(15(14)2)26-21(27)18-9-8-17(23)11-19(18)25-22(26)28-13-16-6-4-10-24-12-16/h3-12H,13H2,1-2H3.
What are the key properties of 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 407.93 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 35191278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).