3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one

C34H31N3OS — CID 46886147

IUPAC3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C34H31N3OS/c1-39-34-35-32-22-21-30(25-31(32)33(38)37(34)26-29-17-9-4-10-18-29)36(23-11-19-27-13-5-2-6-14-27)24-12-20-28-15-7-3-8-16-28/h2-22,25H,23-24,26H2,1H3/b19-11+,20-12+
InChIKeyLCLSYSQRYKIUKX-AYKLPDECSA-N
MW529.71 g/mol
LogP7.40
Rot. Bonds10

About 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one

3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one (PubChem CID 46886147) has the molecular formula C34H31N3OS and a molecular weight of 529.71 g/mol. Its IUPAC name is 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one
PubChem CID46886147
Molecular FormulaC34H31N3OS
Molecular Weight529.71 g/mol
Exact Mass529.22
IUPAC Name3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C34H31N3OS/c1-39-34-35-32-22-21-30(25-31(32)33(38)37(34)26-29-17-9-4-10-18-29)36(23-11-19-27-13-5-2-6-14-27)24-12-20-28-15-7-3-8-16-28/h2-22,25H,23-24,26H2,1H3/b19-11+,20-12+
InChIKeyLCLSYSQRYKIUKX-AYKLPDECSA-N
XLogP7.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one (CID 46886147) is 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one is CSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one?
The InChIKey is LCLSYSQRYKIUKX-AYKLPDECSA-N. The full InChI is InChI=1S/C34H31N3OS/c1-39-34-35-32-22-21-30(25-31(32)33(38)37(34)26-29-17-9-4-10-18-29)36(23-11-19-27-13-5-2-6-14-27)24-12-20-28-15-7-3-8-16-28/h2-22,25H,23-24,26H2,1H3/b19-11+,20-12+.
What are the key properties of 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one?
3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one has a molecular weight of 529.71 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-methylsulfanylquinazolin-4-one is sourced from PubChem (CID 46886147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).