(E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide

C33H27N3O2S — CID 46886122

IUPAC(E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C33H27N3O2S/c37-31(21-18-26-13-6-2-7-14-26)34-28-19-20-30-29(23-28)32(38)36(24-27-15-8-3-9-16-27)33(35-30)39-22-10-17-25-11-4-1-5-12-25/h1-21,23H,22,24H2,(H,34,37)/b17-10+,21-18+
InChIKeyJQRNOMHSFFHVKD-AETZCSFFSA-N
MW529.67 g/mol
LogP6.90
Rot. Bonds9

About (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide

(E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide (PubChem CID 46886122) has the molecular formula C33H27N3O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide
PubChem CID46886122
Molecular FormulaC33H27N3O2S
Molecular Weight529.67 g/mol
Exact Mass529.18
IUPAC Name(E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C33H27N3O2S/c37-31(21-18-26-13-6-2-7-14-26)34-28-19-20-30-29(23-28)32(38)36(24-27-15-8-3-9-16-27)33(35-30)39-22-10-17-25-11-4-1-5-12-25/h1-21,23H,22,24H2,(H,34,37)/b17-10+,21-18+
InChIKeyJQRNOMHSFFHVKD-AETZCSFFSA-N
XLogP6.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
Bis-quinazolinone 5
CID 145996538
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2557019
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
N-cyclopropyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2364960
2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2434718
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205
2-[(3-cyclohexyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-methylacetamide
CID 2994561
2-(4-Hydroxyquinazolin-2-ylthio)-1-(4-methylpiperidyl)ethan-1-one
CID 135414573
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135447480

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide (CID 46886122) is (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide?
The InChIKey is JQRNOMHSFFHVKD-AETZCSFFSA-N. The full InChI is InChI=1S/C33H27N3O2S/c37-31(21-18-26-13-6-2-7-14-26)34-28-19-20-30-29(23-28)32(38)36(24-27-15-8-3-9-16-27)33(35-30)39-22-10-17-25-11-4-1-5-12-25/h1-21,23H,22,24H2,(H,34,37)/b17-10+,21-18+.
What are the key properties of (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide?
(E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide has a molecular weight of 529.67 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-benzyl-4-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanylquinazolin-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46886122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).