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

C20H16F2N2O2S — CID 9407437

IUPAC2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(S[C@H](C)C(=O)c2ccc(F)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H16F2N2O2S/c1-3-10-24-19(26)14-6-4-5-7-17(14)23-20(24)27-12(2)18(25)13-8-9-15(21)16(22)11-13/h3-9,11-12H,1,10H2,2H3/t12-/m1/s1
InChIKeyXRQQEUOJEDGGSV-GFCCVEGCSA-N
MW386.42 g/mol
LogP4.22
Rot. Bonds6

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

2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 9407437) has the molecular formula C20H16F2N2O2S and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID9407437
Molecular FormulaC20H16F2N2O2S
Molecular Weight386.42 g/mol
Exact Mass386.09
IUPAC Name2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(S[C@H](C)C(=O)c2ccc(F)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H16F2N2O2S/c1-3-10-24-19(26)14-6-4-5-7-17(14)23-20(24)27-12(2)18(25)13-8-9-15(21)16(22)11-13/h3-9,11-12H,1,10H2,2H3/t12-/m1/s1
InChIKeyXRQQEUOJEDGGSV-GFCCVEGCSA-N
XLogP4.22
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407396
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 18076158
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800
N-(3-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234714
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168853
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-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 9407482

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 9407437) is 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(S[C@H](C)C(=O)c2ccc(F)c(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is XRQQEUOJEDGGSV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16F2N2O2S/c1-3-10-24-19(26)14-6-4-5-7-17(14)23-20(24)27-12(2)18(25)13-8-9-15(21)16(22)11-13/h3-9,11-12H,1,10H2,2H3/t12-/m1/s1.
What are the key properties of 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 386.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 9407437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).