2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone

C39H28N4O6S — CID 136619412

IUPAC2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESCC(C)CSc1cc(C2=CCC=C2)ccc1N1C(=O)c2cc3c(cc2C1=O)C(=O)C(c1nc2ccc(Oc4ccccn4)cc2c(=O)[nH]1)C3=O
InChIInChI=1S/C39H28N4O6S/c1-20(2)19-50-31-15-22(21-7-3-4-8-21)10-13-30(31)43-38(47)26-17-24-25(18-27(26)39(43)48)35(45)33(34(24)44)36-41-29-12-11-23(16-28(29)37(46)42-36)49-32-9-5-6-14-40-32/h3,5-18,20,33H,4,19H2,1-2H3,(H,41,42,46)
InChIKeyJABGREYUFOSPLP-UHFFFAOYSA-N
MW680.74 g/mol
LogP7.17
Rot. Bonds8

About 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone

2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone (PubChem CID 136619412) has the molecular formula C39H28N4O6S and a molecular weight of 680.74 g/mol. Its IUPAC name is 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
PubChem CID136619412
Molecular FormulaC39H28N4O6S
Molecular Weight680.74 g/mol
Exact Mass680.17
IUPAC Name2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESCC(C)CSc1cc(C2=CCC=C2)ccc1N1C(=O)c2cc3c(cc2C1=O)C(=O)C(c1nc2ccc(Oc4ccccn4)cc2c(=O)[nH]1)C3=O
InChIInChI=1S/C39H28N4O6S/c1-20(2)19-50-31-15-22(21-7-3-4-8-21)10-13-30(31)43-38(47)26-17-24-25(18-27(26)39(43)48)35(45)33(34(24)44)36-41-29-12-11-23(16-28(29)37(46)42-36)49-32-9-5-6-14-40-32/h3,5-18,20,33H,4,19H2,1-2H3,(H,41,42,46)
InChIKeyJABGREYUFOSPLP-UHFFFAOYSA-N
XLogP7.17
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone (CID 136619412) is 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone is CC(C)CSc1cc(C2=CCC=C2)ccc1N1C(=O)c2cc3c(cc2C1=O)C(=O)C(c1nc2ccc(Oc4ccccn4)cc2c(=O)[nH]1)C3=O.
What is the InChIKey of 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
The InChIKey is JABGREYUFOSPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4O6S/c1-20(2)19-50-31-15-22(21-7-3-4-8-21)10-13-30(31)43-38(47)26-17-24-25(18-27(26)39(43)48)35(45)33(34(24)44)36-41-29-12-11-23(16-28(29)37(46)42-36)49-32-9-5-6-14-40-32/h3,5-18,20,33H,4,19H2,1-2H3,(H,41,42,46).
What are the key properties of 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone has a molecular weight of 680.74 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopenta-1,4-dien-1-yl-2-(2-methylpropylsulfanyl)phenyl]-6-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 136619412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).