N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C24H23N5O2S — CID 16537847

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2ccccc2c1=O
InChIInChI=1S/C24H23N5O2S/c1-4-14-28-23(31)19-12-8-9-13-20(19)25-24(28)32-15-21(30)26-22-16(2)27-29(17(22)3)18-10-6-5-7-11-18/h4-13H,1,14-15H2,2-3H3,(H,26,30)
InChIKeyALOQXEJTYQZXHY-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.12
Rot. Bonds7

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 16537847) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID16537847
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2ccccc2c1=O
InChIInChI=1S/C24H23N5O2S/c1-4-14-28-23(31)19-12-8-9-13-20(19)25-24(28)32-15-21(30)26-22-16(2)27-29(17(22)3)18-10-6-5-7-11-18/h4-13H,1,14-15H2,2-3H3,(H,26,30)
InChIKeyALOQXEJTYQZXHY-UHFFFAOYSA-N
XLogP4.12
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16537808
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 9407562
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 8015123
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 5202259
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
N-(2,4-difluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2595690
(2S)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752080
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 42982367
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 16537847) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2ccccc2c1=O.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is ALOQXEJTYQZXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-4-14-28-23(31)19-12-8-9-13-20(19)25-24(28)32-15-21(30)26-22-16(2)27-29(17(22)3)18-10-6-5-7-11-18/h4-13H,1,14-15H2,2-3H3,(H,26,30).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 445.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 16537847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).