2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

C27H25FN2O4S — CID 41059438

IUPAC2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nc2ccccc2c1=O
InChIInChI=1S/C27H25FN2O4S/c1-32-13-7-12-30-25(31)22-10-5-6-11-23(22)29-27(30)35-17-20-15-21(28)14-19-16-33-26(34-24(19)20)18-8-3-2-4-9-18/h2-6,8-11,14-15,26H,7,12-13,16-17H2,1H3/t26-/m0/s1
InChIKeyICAMBTYHINVXRZ-SANMLTNESA-N
MW492.57 g/mol
LogP5.47
Rot. Bonds8

About 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 41059438) has the molecular formula C27H25FN2O4S and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID41059438
Molecular FormulaC27H25FN2O4S
Molecular Weight492.57 g/mol
Exact Mass492.15
IUPAC Name2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nc2ccccc2c1=O
InChIInChI=1S/C27H25FN2O4S/c1-32-13-7-12-30-25(31)22-10-5-6-11-23(22)29-27(30)35-17-20-15-21(28)14-19-16-33-26(34-24(19)20)18-8-3-2-4-9-18/h2-6,8-11,14-15,26H,7,12-13,16-17H2,1H3/t26-/m0/s1
InChIKeyICAMBTYHINVXRZ-SANMLTNESA-N
XLogP5.47
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 2560873
3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 41059341
4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline
CID 9324731
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875394
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 32514917
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41429747
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55604306
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 8606369
4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine
CID 7889410

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 41059438) is 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nc2ccccc2c1=O.
What is the InChIKey of 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is ICAMBTYHINVXRZ-SANMLTNESA-N. The full InChI is InChI=1S/C27H25FN2O4S/c1-32-13-7-12-30-25(31)22-10-5-6-11-23(22)29-27(30)35-17-20-15-21(28)14-19-16-33-26(34-24(19)20)18-8-3-2-4-9-18/h2-6,8-11,14-15,26H,7,12-13,16-17H2,1H3/t26-/m0/s1.
What are the key properties of 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 492.57 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 41059438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).