2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one

C21H18F2N2O3S — CID 9407396

IUPAC2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(S[C@H](C)C(=O)c2ccc(OC(F)F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H18F2N2O3S/c1-3-12-25-19(27)16-6-4-5-7-17(16)24-21(25)29-13(2)18(26)14-8-10-15(11-9-14)28-20(22)23/h3-11,13,20H,1,12H2,2H3/t13-/m1/s1
InChIKeyJECWZRLVKIYHAZ-CYBMUJFWSA-N
MW416.45 g/mol
LogP4.55
Rot. Bonds8

About 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one

2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 9407396) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID9407396
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(S[C@H](C)C(=O)c2ccc(OC(F)F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H18F2N2O3S/c1-3-12-25-19(27)16-6-4-5-7-17(16)24-21(25)29-13(2)18(26)14-8-10-15(11-9-14)28-20(22)23/h3-11,13,20H,1,12H2,2H3/t13-/m1/s1
InChIKeyJECWZRLVKIYHAZ-CYBMUJFWSA-N
XLogP4.55
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one with MolForge

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Related Compounds

2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4814028
2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407437
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
3-(2-methylpropyl)-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 3635647
2-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329967
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
N-(3-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234714
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 9407396) is 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(S[C@H](C)C(=O)c2ccc(OC(F)F)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is JECWZRLVKIYHAZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-3-12-25-19(27)16-6-4-5-7-17(16)24-21(25)29-13(2)18(26)14-8-10-15(11-9-14)28-20(22)23/h3-11,13,20H,1,12H2,2H3/t13-/m1/s1.
What are the key properties of 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 416.45 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 9407396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).