ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate

C25H23N3O4S — CID 3942362

IUPACethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)c2ccccc21
InChIInChI=1S/C25H23N3O4S/c1-3-16-9-11-18(12-10-16)28-24(31)20(23(30)26-25(28)33)13-17-14-27(15-22(29)32-4-2)21-8-6-5-7-19(17)21/h5-14H,3-4,15H2,1-2H3,(H,26,30,33)
InChIKeyCBWKSGFGMFDSBB-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate

ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 3942362) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID3942362
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Nameethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)c2ccccc21
InChIInChI=1S/C25H23N3O4S/c1-3-16-9-11-18(12-10-16)28-24(31)20(23(30)26-25(28)33)13-17-14-27(15-22(29)32-4-2)21-8-6-5-7-19(17)21/h5-14H,3-4,15H2,1-2H3,(H,26,30,33)
InChIKeyCBWKSGFGMFDSBB-UHFFFAOYSA-N
XLogP3.60
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1341368
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
2-[3-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126387114
2-[3-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124549382
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815
methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372771
methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 126237831
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789
1-(4-methylphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3827109
2-[3-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3143602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (CID 3942362) is ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is CBWKSGFGMFDSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-16-9-11-18(12-10-16)28-24(31)20(23(30)26-25(28)33)13-17-14-27(15-22(29)32-4-2)21-8-6-5-7-19(17)21/h5-14H,3-4,15H2,1-2H3,(H,26,30,33).
What are the key properties of ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 461.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 3942362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).