4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

C22H23N3OS — CID 40518917

IUPAC4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESCc1ccccc1CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2
InChIInChI=1S/C22H23N3OS/c1-16-8-2-3-9-17(16)15-27-21-19-11-4-5-12-20(19)25(22(26)24-21)14-18-10-6-7-13-23-18/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3
InChIKeySUZZLFSOIYXWMA-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.17
Rot. Bonds5

About 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 40518917) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID40518917
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESCc1ccccc1CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2
InChIInChI=1S/C22H23N3OS/c1-16-8-2-3-9-17(16)15-27-21-19-11-4-5-12-20(19)25(22(26)24-21)14-18-10-6-7-13-23-18/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3
InChIKeySUZZLFSOIYXWMA-UHFFFAOYSA-N
XLogP4.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (CID 40518917) is 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is Cc1ccccc1CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2.
What is the InChIKey of 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is SUZZLFSOIYXWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-16-8-2-3-9-17(16)15-27-21-19-11-4-5-12-20(19)25(22(26)24-21)14-18-10-6-7-13-23-18/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3.
What are the key properties of 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 377.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 40518917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).