2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one

C23H17N5OS — CID 6904937

IUPAC2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H17N5OS/c1-16-25-20-11-6-5-10-19(20)23(29)28(16)24-14-17-15-27(18-8-3-2-4-9-18)26-22(17)21-12-7-13-30-21/h2-15H,1H3/b24-14+
InChIKeyCRJFWRSAYKAHLI-ZVHZXABRSA-N
MW411.49 g/mol
LogP4.50
Rot. Bonds4

About 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one

2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one (PubChem CID 6904937) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one
PubChem CID6904937
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H17N5OS/c1-16-25-20-11-6-5-10-19(20)23(29)28(16)24-14-17-15-27(18-8-3-2-4-9-18)26-22(17)21-12-7-13-30-21/h2-15H,1H3/b24-14+
InChIKeyCRJFWRSAYKAHLI-ZVHZXABRSA-N
XLogP4.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one (CID 6904937) is 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one?
The InChIKey is CRJFWRSAYKAHLI-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H17N5OS/c1-16-25-20-11-6-5-10-19(20)23(29)28(16)24-14-17-15-27(18-8-3-2-4-9-18)26-22(17)21-12-7-13-30-21/h2-15H,1H3/b24-14+.
What are the key properties of 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one?
2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one has a molecular weight of 411.49 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 6904937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).