1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one

C19H19N3O2S — CID 40518899

IUPAC1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2cccnc2)c2c(n1Cc1ccco1)CCCC2
InChIInChI=1S/C19H19N3O2S/c23-19-21-18(25-13-14-5-3-9-20-11-14)16-7-1-2-8-17(16)22(19)12-15-6-4-10-24-15/h3-6,9-11H,1-2,7-8,12-13H2
InChIKeyKQLXALMZXQBSHI-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.45
Rot. Bonds5

About 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one

1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 40518899) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID40518899
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2cccnc2)c2c(n1Cc1ccco1)CCCC2
InChIInChI=1S/C19H19N3O2S/c23-19-21-18(25-13-14-5-3-9-20-11-14)16-7-1-2-8-17(16)22(19)12-15-6-4-10-24-15/h3-6,9-11H,1-2,7-8,12-13H2
InChIKeyKQLXALMZXQBSHI-UHFFFAOYSA-N
XLogP3.45
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one (CID 40518899) is 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one is O=c1nc(SCc2cccnc2)c2c(n1Cc1ccco1)CCCC2.
What is the InChIKey of 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is KQLXALMZXQBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-19-21-18(25-13-14-5-3-9-20-11-14)16-7-1-2-8-17(16)22(19)12-15-6-4-10-24-15/h3-6,9-11H,1-2,7-8,12-13H2.
What are the key properties of 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one?
1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 353.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 40518899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).