5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione

C24H23N3O5S — CID 1318749

IUPAC5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione
SMILESCCn1cc(C=C2C(=O)NC(=S)N(c3cc(OC)c(OC)c(OC)c3)C2=O)c2ccccc21
InChIInChI=1S/C24H23N3O5S/c1-5-26-13-14(16-8-6-7-9-18(16)26)10-17-22(28)25-24(33)27(23(17)29)15-11-19(30-2)21(32-4)20(12-15)31-3/h6-13H,5H2,1-4H3,(H,25,28,33)
InChIKeyJMBLZWVPYTWKJN-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.52
Rot. Bonds6

About 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione

5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione (PubChem CID 1318749) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione
PubChem CID1318749
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione
SMILESCCn1cc(C=C2C(=O)NC(=S)N(c3cc(OC)c(OC)c(OC)c3)C2=O)c2ccccc21
InChIInChI=1S/C24H23N3O5S/c1-5-26-13-14(16-8-6-7-9-18(16)26)10-17-22(28)25-24(33)27(23(17)29)15-11-19(30-2)21(32-4)20(12-15)31-3/h6-13H,5H2,1-4H3,(H,25,28,33)
InChIKeyJMBLZWVPYTWKJN-UHFFFAOYSA-N
XLogP3.52
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(5E)-5-[(1-ethylindol-3-yl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7328677
(5E)-1-(2-methoxyphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1399979
1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71966953
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566
1-(4-methylphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3827109
(5E)-1-ethyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6525642
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372771
(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126001248

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione (CID 1318749) is 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione is CCn1cc(C=C2C(=O)NC(=S)N(c3cc(OC)c(OC)c(OC)c3)C2=O)c2ccccc21.
What is the InChIKey of 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione?
The InChIKey is JMBLZWVPYTWKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-5-26-13-14(16-8-6-7-9-18(16)26)10-17-22(28)25-24(33)27(23(17)29)15-11-19(30-2)21(32-4)20(12-15)31-3/h6-13H,5H2,1-4H3,(H,25,28,33).
What are the key properties of 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione?
5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione has a molecular weight of 465.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1318749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).