5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione

C28H31N3O3S — CID 88949818

IUPAC5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione
SMILESCCC(S)N1C(=CC=CC=C2C(=O)N(C)C(=O)N(CC)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C28H31N3O3S/c1-6-23(35)31-21-17-16-18-12-8-9-13-19(18)24(21)28(3,4)22(31)15-11-10-14-20-25(32)29(5)27(34)30(7-2)26(20)33/h8-17,23,35H,6-7H2,1-5H3
InChIKeyUQARZGRUUYHGCN-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.41
Rot. Bonds5

About 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione

5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 88949818) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione
PubChem CID88949818
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione
SMILESCCC(S)N1C(=CC=CC=C2C(=O)N(C)C(=O)N(CC)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C28H31N3O3S/c1-6-23(35)31-21-17-16-18-12-8-9-13-19(18)24(21)28(3,4)22(31)15-11-10-14-20-25(32)29(5)27(34)30(7-2)26(20)33/h8-17,23,35H,6-7H2,1-5H3
InChIKeyUQARZGRUUYHGCN-UHFFFAOYSA-N
XLogP5.41
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione (CID 88949818) is 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione is CCC(S)N1C(=CC=CC=C2C(=O)N(C)C(=O)N(CC)C2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is UQARZGRUUYHGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-6-23(35)31-21-17-16-18-12-8-9-13-19(18)24(21)28(3,4)22(31)15-11-10-14-20-25(32)29(5)27(34)30(7-2)26(20)33/h8-17,23,35H,6-7H2,1-5H3.
What are the key properties of 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione?
5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 489.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1,1-dimethyl-3-(1-sulfanylpropyl)benzo[e]indol-2-ylidene]but-2-enylidene]-1-ethyl-3-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 88949818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).