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

C21H20N2O2S — CID 4814028

IUPAC2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SC(C)C(=O)c2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N2O2S/c1-4-13-23-20(25)17-7-5-6-8-18(17)22-21(23)26-15(3)19(24)16-11-9-14(2)10-12-16/h4-12,15H,1,13H2,2-3H3
InChIKeyWIIOMTPEBWVGRX-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.25
Rot. Bonds6

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

2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 4814028) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID4814028
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SC(C)C(=O)c2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N2O2S/c1-4-13-23-20(25)17-7-5-6-8-18(17)22-21(23)26-15(3)19(24)16-11-9-14(2)10-12-16/h4-12,15H,1,13H2,2-3H3
InChIKeyWIIOMTPEBWVGRX-UHFFFAOYSA-N
XLogP4.25
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.25
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-[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407396
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800
2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407437
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719
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
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-(2-phenylethyl)propanamide
CID 51234712
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 40804022
5,6-dimethyl-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2589567
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 46526290

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one (CID 4814028) is 2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SC(C)C(=O)c2ccc(C)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is WIIOMTPEBWVGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-4-13-23-20(25)17-7-5-6-8-18(17)22-21(23)26-15(3)19(24)16-11-9-14(2)10-12-16/h4-12,15H,1,13H2,2-3H3.
What are the key properties of 2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one?
2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 364.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 4814028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).