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

C23H18FN3O4S — CID 1341368

IUPACethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21
InChIInChI=1S/C23H18FN3O4S/c1-2-31-20(28)13-26-12-14(15-7-3-5-9-18(15)26)11-16-21(29)25-23(32)27(22(16)30)19-10-6-4-8-17(19)24/h3-12H,2,13H2,1H3,(H,25,29,32)/b16-11+
InChIKeyZNDICSKLQOIRBI-LFIBNONCSA-N
MW451.48 g/mol
LogP3.17
Rot. Bonds5

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

ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 1341368) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
PubChem CID1341368
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Nameethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21
InChIInChI=1S/C23H18FN3O4S/c1-2-31-20(28)13-26-12-14(15-7-3-5-9-18(15)26)11-16-21(29)25-23(32)27(22(16)30)19-10-6-4-8-17(19)24/h3-12H,2,13H2,1H3,(H,25,29,32)/b16-11+
InChIKeyZNDICSKLQOIRBI-LFIBNONCSA-N
XLogP3.17
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.17
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-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3942362
2-[3-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366303
2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550805
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
1-(2-fluorophenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277589
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
(5E)-1-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650
2-[3-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366595
N-(4-fluorophenyl)-2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 126177853
(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532883
2-[3-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124549382
1-(2-ethylphenyl)-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4272060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate (CID 1341368) is ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is ZNDICSKLQOIRBI-LFIBNONCSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c1-2-31-20(28)13-26-12-14(15-7-3-5-9-18(15)26)11-16-21(29)25-23(32)27(22(16)30)19-10-6-4-8-17(19)24/h3-12H,2,13H2,1H3,(H,25,29,32)/b16-11+.
What are the key properties of ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate?
ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 451.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 1341368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).