2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione

C29H29N3O4S — CID 90011379

IUPAC2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione
SMILESC=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCN3C(=O)c4ccccc4C3=O)ccc1-2
InChIInChI=1S/C29H29N3O4S/c1-5-13-32-27(35)23-24(30-28(32)37-6-2)20-12-11-19(16-18(20)17-29(23,3)4)36-15-14-31-25(33)21-9-7-8-10-22(21)26(31)34/h5,7-12,16H,1,6,13-15,17H2,2-4H3
InChIKeyIPEZCEQCEFUGEL-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.72
Rot. Bonds8

About 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione

2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione (PubChem CID 90011379) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione
PubChem CID90011379
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione
SMILESC=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCN3C(=O)c4ccccc4C3=O)ccc1-2
InChIInChI=1S/C29H29N3O4S/c1-5-13-32-27(35)23-24(30-28(32)37-6-2)20-12-11-19(16-18(20)17-29(23,3)4)36-15-14-31-25(33)21-9-7-8-10-22(21)26(31)34/h5,7-12,16H,1,6,13-15,17H2,2-4H3
InChIKeyIPEZCEQCEFUGEL-UHFFFAOYSA-N
XLogP4.72
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione (CID 90011379) is 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione is C=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCN3C(=O)c4ccccc4C3=O)ccc1-2.
What is the InChIKey of 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione?
The InChIKey is IPEZCEQCEFUGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-5-13-32-27(35)23-24(30-28(32)37-6-2)20-12-11-19(16-18(20)17-29(23,3)4)36-15-14-31-25(33)21-9-7-8-10-22(21)26(31)34/h5,7-12,16H,1,6,13-15,17H2,2-4H3.
What are the key properties of 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione?
2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione has a molecular weight of 515.64 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 90011379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).