ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

C25H25N3O6S — CID 4590713

IUPACethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)sc(C)c1C
InChIInChI=1S/C25H25N3O6S/c1-6-33-24(31)20-14(3)16(5)35-23(20)28-13(2)10-17(15(28)4)11-19-21(29)26-25(32)27(22(19)30)12-18-8-7-9-34-18/h7-11H,6,12H2,1-5H3,(H,26,29,32)
InChIKeyHUHOPAMAWYWWFY-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.20
Rot. Bonds6

About ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4590713) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4590713
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Nameethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)sc(C)c1C
InChIInChI=1S/C25H25N3O6S/c1-6-33-24(31)20-14(3)16(5)35-23(20)28-13(2)10-17(15(28)4)11-19-21(29)26-25(32)27(22(19)30)12-18-8-7-9-34-18/h7-11H,6,12H2,1-5H3,(H,26,29,32)
InChIKeyHUHOPAMAWYWWFY-UHFFFAOYSA-N
XLogP4.20
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1388439
5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1322240
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 124550580
methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 126203881
(5E)-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6057592
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1349418
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3329005
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2894746
ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 3294959
(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 56689517
5-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2894900
(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378137

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (CID 4590713) is ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)sc(C)c1C.
What is the InChIKey of ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HUHOPAMAWYWWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-6-33-24(31)20-14(3)16(5)35-23(20)28-13(2)10-17(15(28)4)11-19-21(29)26-25(32)27(22(19)30)12-18-8-7-9-34-18/h7-11H,6,12H2,1-5H3,(H,26,29,32).
What are the key properties of ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4590713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).