2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one

C18H21N3O3S — CID 40804022

IUPAC2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(S[C@@H](C)C(=O)N2CCOCC2)nc2ccccc2c1=O
InChIInChI=1S/C18H21N3O3S/c1-3-8-21-17(23)14-6-4-5-7-15(14)19-18(21)25-13(2)16(22)20-9-11-24-12-10-20/h3-7,13H,1,8-12H2,2H3/t13-/m0/s1
InChIKeyBXKKKHOUPRJFSB-ZDUSSCGKSA-N
MW359.45 g/mol
LogP1.92
Rot. Bonds5

About 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one

2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 40804022) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID40804022
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(S[C@@H](C)C(=O)N2CCOCC2)nc2ccccc2c1=O
InChIInChI=1S/C18H21N3O3S/c1-3-8-21-17(23)14-6-4-5-7-15(14)19-18(21)25-13(2)16(22)20-9-11-24-12-10-20/h3-7,13H,1,8-12H2,2H3/t13-/m0/s1
InChIKeyBXKKKHOUPRJFSB-ZDUSSCGKSA-N
XLogP1.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4814028
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55418279
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719
2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407437
(2S)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752080
3-(3-chloro-2-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16532675

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 40804022) is 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(S[C@@H](C)C(=O)N2CCOCC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is BXKKKHOUPRJFSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-8-21-17(23)14-6-4-5-7-15(14)19-18(21)25-13(2)16(22)20-9-11-24-12-10-20/h3-7,13H,1,8-12H2,2H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 359.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 40804022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).