ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C22H23N3O4S — CID 2186568

IUPACethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(CC)C3=O)c2C)cc1
InChIInChI=1S/C22H23N3O4S/c1-5-24-20(27)18(19(26)23-22(24)30)12-16-11-13(3)25(14(16)4)17-9-7-15(8-10-17)21(28)29-6-2/h7-12H,5-6H2,1-4H3,(H,23,26,30)/b18-12-
InChIKeyZUWBEAJKNCUWOI-PDGQHHTCSA-N
MW425.51 g/mol
LogP2.92
Rot. Bonds5

About ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 2186568) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID2186568
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(CC)C3=O)c2C)cc1
InChIInChI=1S/C22H23N3O4S/c1-5-24-20(27)18(19(26)23-22(24)30)12-16-11-13(3)25(14(16)4)17-9-7-15(8-10-17)21(28)29-6-2/h7-12H,5-6H2,1-4H3,(H,23,26,30)/b18-12-
InChIKeyZUWBEAJKNCUWOI-PDGQHHTCSA-N
XLogP2.92
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.92
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': 'pyrrole_A(118)', '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 4-[3-[[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 91970235
ethyl 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1109676
ethyl 4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126234980
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3381230
(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395057
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 5441977
ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 166973035
ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126204039
4-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1342015
ethyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1207476
ethyl 4-[3-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 50872161
(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126394343

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 2186568) is ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(CC)C3=O)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is ZUWBEAJKNCUWOI-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-5-24-20(27)18(19(26)23-22(24)30)12-16-11-13(3)25(14(16)4)17-9-7-15(8-10-17)21(28)29-6-2/h7-12H,5-6H2,1-4H3,(H,23,26,30)/b18-12-.
What are the key properties of ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 425.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 2186568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).