5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H25N3O2S — CID 21483463

IUPAC5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C2\C=CC=C3N2c2ccccc2C3(C)C)C(=O)N(CC)C1=S
InChIInChI=1S/C24H25N3O2S/c1-5-25-21(28)17(22(29)26(6-2)23(25)30)15-14-16-10-9-13-20-24(3,4)18-11-7-8-12-19(18)27(16)20/h7-15H,5-6H2,1-4H3/b16-14+
InChIKeyVRAHUGKEKBAXDP-JQIJEIRASA-N
MW419.55 g/mol
LogP4.04
Rot. Bonds3

About 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21483463) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID21483463
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C2\C=CC=C3N2c2ccccc2C3(C)C)C(=O)N(CC)C1=S
InChIInChI=1S/C24H25N3O2S/c1-5-25-21(28)17(22(29)26(6-2)23(25)30)15-14-16-10-9-13-20-24(3,4)18-11-7-8-12-19(18)27(16)20/h7-15H,5-6H2,1-4H3/b16-14+
InChIKeyVRAHUGKEKBAXDP-JQIJEIRASA-N
XLogP4.04
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21483463) is 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C2\C=CC=C3N2c2ccccc2C3(C)C)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VRAHUGKEKBAXDP-JQIJEIRASA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-5-25-21(28)17(22(29)26(6-2)23(25)30)15-14-16-10-9-13-20-24(3,4)18-11-7-8-12-19(18)27(16)20/h7-15H,5-6H2,1-4H3/b16-14+.
What are the key properties of 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 419.55 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21483463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).