2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one

C14H11N3OS — CID 135492362

IUPAC2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one
SMILESCc1nc2cccc(Sc3ccncc3)c2c(=O)[nH]1
InChIInChI=1S/C14H11N3OS/c1-9-16-11-3-2-4-12(13(11)14(18)17-9)19-10-5-7-15-8-6-10/h2-8H,1H3,(H,16,17,18)
InChIKeyJFKBXPBXBYWOBQ-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.78
Rot. Bonds2

About 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one

2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one (PubChem CID 135492362) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one
PubChem CID135492362
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one
SMILESCc1nc2cccc(Sc3ccncc3)c2c(=O)[nH]1
InChIInChI=1S/C14H11N3OS/c1-9-16-11-3-2-4-12(13(11)14(18)17-9)19-10-5-7-15-8-6-10/h2-8H,1H3,(H,16,17,18)
InChIKeyJFKBXPBXBYWOBQ-UHFFFAOYSA-N
XLogP2.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one (CID 135492362) is 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one is Cc1nc2cccc(Sc3ccncc3)c2c(=O)[nH]1.
What is the InChIKey of 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one?
The InChIKey is JFKBXPBXBYWOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-9-16-11-3-2-4-12(13(11)14(18)17-9)19-10-5-7-15-8-6-10/h2-8H,1H3,(H,16,17,18).
What are the key properties of 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one?
2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one has a molecular weight of 269.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135492362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).