N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C28H24N6O2S — CID 6888804

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H24N6O2S/c1-19-24(20(2)34(32-19)22-13-7-4-8-14-22)17-29-31-26(35)18-37-28-30-25-16-10-9-15-23(25)27(36)33(28)21-11-5-3-6-12-21/h3-17H,18H2,1-2H3,(H,31,35)/b29-17+
InChIKeyWWWUXGZYUAYRJW-STBIYBPSSA-N
MW508.61 g/mol
LogP4.43
Rot. Bonds7

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 6888804) has the molecular formula C28H24N6O2S and a molecular weight of 508.61 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID6888804
Molecular FormulaC28H24N6O2S
Molecular Weight508.61 g/mol
Exact Mass508.17
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H24N6O2S/c1-19-24(20(2)34(32-19)22-13-7-4-8-14-22)17-29-31-26(35)18-37-28-30-25-16-10-9-15-23(25)27(36)33(28)21-11-5-3-6-12-21/h3-17H,18H2,1-2H3,(H,31,35)/b29-17+
InChIKeyWWWUXGZYUAYRJW-STBIYBPSSA-N
XLogP4.43
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 6888804) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is WWWUXGZYUAYRJW-STBIYBPSSA-N. The full InChI is InChI=1S/C28H24N6O2S/c1-19-24(20(2)34(32-19)22-13-7-4-8-14-22)17-29-31-26(35)18-37-28-30-25-16-10-9-15-23(25)27(36)33(28)21-11-5-3-6-12-21/h3-17H,18H2,1-2H3,(H,31,35)/b29-17+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 508.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 6888804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).