N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

C22H23N3O2S — CID 51234719

IUPACN-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NCc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O2S/c1-4-13-25-21(27)18-7-5-6-8-19(18)24-22(25)28-16(3)20(26)23-14-17-11-9-15(2)10-12-17/h4-12,16H,1,13-14H2,2-3H3,(H,23,26)
InChIKeyGHSYBZXMBSXWTF-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.69
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 51234719) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
PubChem CID51234719
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NCc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O2S/c1-4-13-25-21(27)18-7-5-6-8-19(18)24-22(25)28-16(3)20(26)23-14-17-11-9-15(2)10-12-17/h4-12,16H,1,13-14H2,2-3H3,(H,23,26)
InChIKeyGHSYBZXMBSXWTF-UHFFFAOYSA-N
XLogP3.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 51234387
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027
2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4814028
(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726289
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
(2S)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752080
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 46526290
N-(3-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234714

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (CID 51234719) is N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)NCc2ccc(C)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is GHSYBZXMBSXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-4-13-25-21(27)18-7-5-6-8-19(18)24-22(25)28-16(3)20(26)23-14-17-11-9-15(2)10-12-17/h4-12,16H,1,13-14H2,2-3H3,(H,23,26).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 393.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 51234719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).