2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one

C22H23ClN2O3S — CID 18225105

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one (PubChem CID 18225105) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
• PubChem CID: 18225105
• Molecular Formula: C22H23ClN2O3S
• Molecular Weight: 430.96 g/mol
• Exact Mass: 430.11
• IUPAC Name: 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
• SMILES: CC(C)CCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nc2ccccc2c1=O
• InChI: InChI=1S/C22H23ClN2O3S/c1-14(2)7-8-25-21(26)16-5-3-4-6-18(16)24-22(25)29-13-15-11-17(23)20-19(12-15)27-9-10-28-20/h3-6,11-12,14H,7-10,13H2,1-2H3
• InChIKey: BRSBSZSMCMEGNC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.96
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?

The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one (CID 18225105) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one.

What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?

The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one is CC(C)CCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nc2ccccc2c1=O.

What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?

The InChIKey is BRSBSZSMCMEGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-14(2)7-8-25-21(26)16-5-3-4-6-18(16)24-22(25)29-13-15-11-17(23)20-19(12-15)27-9-10-28-20/h3-6,11-12,14H,7-10,13H2,1-2H3.

What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one?

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one has a molecular weight of 430.96 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one is sourced from PubChem (CID 18225105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).