2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one

C23H19N3OS — CID 51365692

IUPAC2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one
SMILESC=Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccccn2)cc1
InChIInChI=1S/C23H19N3OS/c1-2-17-10-12-18(13-11-17)16-28-23-25-21-9-4-3-8-20(21)22(27)26(23)15-19-7-5-6-14-24-19/h2-14H,1,15-16H2
InChIKeyYNLMZFYAOPYEKG-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.78
Rot. Bonds6

About 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one

2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one (PubChem CID 51365692) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one
PubChem CID51365692
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one
SMILESC=Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccccn2)cc1
InChIInChI=1S/C23H19N3OS/c1-2-17-10-12-18(13-11-17)16-28-23-25-21-9-4-3-8-20(21)22(27)26(23)15-19-7-5-6-14-24-19/h2-14H,1,15-16H2
InChIKeyYNLMZFYAOPYEKG-UHFFFAOYSA-N
XLogP4.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 31048499
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 38921957

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one (CID 51365692) is 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one is C=Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccccn2)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one?
The InChIKey is YNLMZFYAOPYEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-2-17-10-12-18(13-11-17)16-28-23-25-21-9-4-3-8-20(21)22(27)26(23)15-19-7-5-6-14-24-19/h2-14H,1,15-16H2.
What are the key properties of 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one?
2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one has a molecular weight of 385.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 51365692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).