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

C36H33N3OS — CID 46886149

IUPAC3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C36H33N3OS/c1-2-26-41-36-37-34-23-22-32(27-33(34)35(40)39(36)28-31-18-10-5-11-19-31)38(24-12-20-29-14-6-3-7-15-29)25-13-21-30-16-8-4-9-17-30/h2-23,27H,1,24-26,28H2/b20-12+,21-13+
InChIKeyAYQUKNLJWGWCFH-ZIOPAAQOSA-N
MW555.75 g/mol
LogP7.96
Rot. Bonds12

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

3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one (PubChem CID 46886149) has the molecular formula C36H33N3OS and a molecular weight of 555.75 g/mol. Its IUPAC name is 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one
PubChem CID46886149
Molecular FormulaC36H33N3OS
Molecular Weight555.75 g/mol
Exact Mass555.23
IUPAC Name3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C36H33N3OS/c1-2-26-41-36-37-34-23-22-32(27-33(34)35(40)39(36)28-31-18-10-5-11-19-31)38(24-12-20-29-14-6-3-7-15-29)25-13-21-30-16-8-4-9-17-30/h2-23,27H,1,24-26,28H2/b20-12+,21-13+
InChIKeyAYQUKNLJWGWCFH-ZIOPAAQOSA-N
XLogP7.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.75
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205
3-phenyl-2-(prop-2-yn-1-ylthio)quinazolin-4(3H)-one
CID 1856731
3-Benzyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 1815495
3-Phenyl-2-neopentylthio-4-oxo-3,4-dihydroquinazoline
CID 122698181
2-Allylsulfanyl-3-phenyl-3H-quinazolin-4-one
CID 1889671
3-Benzyl-2-ethylthio-6-nitro-quinazolin-4(3H)-one
CID 46886465
2-Allylthio-3-benzyl-6-nitro-quinazolin-4(3H)-one
CID 46886486
2-Allylthio-6-amino-3-benzyl-quinazolin-4(3H)-one
CID 46886512

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one (CID 46886149) is 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one is C=CCSc1nc2ccc(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-prop-2-enylsulfanylquinazolin-4-one?
The InChIKey is AYQUKNLJWGWCFH-ZIOPAAQOSA-N. The full InChI is InChI=1S/C36H33N3OS/c1-2-26-41-36-37-34-23-22-32(27-33(34)35(40)39(36)28-31-18-10-5-11-19-31)38(24-12-20-29-14-6-3-7-15-29)25-13-21-30-16-8-4-9-17-30/h2-23,27H,1,24-26,28H2/b20-12+,21-13+.
What are the key properties of 3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one?
3-benzyl-6-[bis[(E)-3-phenylprop-2-enyl]amino]-2-prop-2-enylsulfanylquinazolin-4-one has a molecular weight of 555.75 g/mol, XLogP of 7.96, 12 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-prop-2-enylsulfanylquinazolin-4-one is sourced from PubChem (CID 46886149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).