3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H13N3OS — CID 43396381

IUPAC3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(c1ccccn1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C15H13N3OS/c1-10(12-7-4-5-9-16-12)18-14(19)11-6-2-3-8-13(11)17-15(18)20/h2-10H,1H3,(H,17,20)
InChIKeyFVLQKRZJCPNYOM-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.06
Rot. Bonds2

About 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 43396381) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID43396381
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(c1ccccn1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C15H13N3OS/c1-10(12-7-4-5-9-16-12)18-14(19)11-6-2-3-8-13(11)17-15(18)20/h2-10H,1H3,(H,17,20)
InChIKeyFVLQKRZJCPNYOM-UHFFFAOYSA-N
XLogP3.06
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 43396381) is 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(c1ccccn1)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FVLQKRZJCPNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10(12-7-4-5-9-16-12)18-14(19)11-6-2-3-8-13(11)17-15(18)20/h2-10H,1H3,(H,17,20).
What are the key properties of 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 283.36 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 43396381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).