2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one

C20H20ClFN2O2S — CID 4591630

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C20H20ClFN2O2S/c1-2-26-12-6-11-24-19(25)14-7-3-4-10-18(14)23-20(24)27-13-15-16(21)8-5-9-17(15)22/h3-5,7-10H,2,6,11-13H2,1H3
InChIKeyNINPOEBIRPQRRI-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.91
Rot. Bonds8

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one (PubChem CID 4591630) has the molecular formula C20H20ClFN2O2S and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
PubChem CID4591630
Molecular FormulaC20H20ClFN2O2S
Molecular Weight406.91 g/mol
Exact Mass406.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C20H20ClFN2O2S/c1-2-26-12-6-11-24-19(25)14-7-3-4-10-18(14)23-20(24)27-13-15-16(21)8-5-9-17(15)22/h3-5,7-10H,2,6,11-13H2,1H3
InChIKeyNINPOEBIRPQRRI-UHFFFAOYSA-N
XLogP4.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one (CID 4591630) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one is CCOCCCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one?
The InChIKey is NINPOEBIRPQRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2S/c1-2-26-12-6-11-24-19(25)14-7-3-4-10-18(14)23-20(24)27-13-15-16(21)8-5-9-17(15)22/h3-5,7-10H,2,6,11-13H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one has a molecular weight of 406.91 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one is sourced from PubChem (CID 4591630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).