1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H21N3O4S — CID 2937539

IUPAC1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1-n1c(C)cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c1C
InChIInChI=1S/C23H21N3O4S/c1-14-11-16(15(2)26(14)19-8-4-5-9-20(19)29-3)12-18-21(27)24-23(31)25(22(18)28)13-17-7-6-10-30-17/h4-12H,13H2,1-3H3,(H,24,27,31)
InChIKeyNKSIEJUPJAQTQY-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.52
Rot. Bonds5

About 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2937539) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2937539
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1-n1c(C)cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c1C
InChIInChI=1S/C23H21N3O4S/c1-14-11-16(15(2)26(14)19-8-4-5-9-20(19)29-3)12-18-21(27)24-23(31)25(22(18)28)13-17-7-6-10-30-17/h4-12H,13H2,1-3H3,(H,24,27,31)
InChIKeyNKSIEJUPJAQTQY-UHFFFAOYSA-N
XLogP3.52
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.52
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

(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
(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2187343
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1304154
(5E)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1307175
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
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179975
(5E)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126180747
(5E)-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6057592
(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179299
(5E)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188195

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2937539) is 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccccc1-n1c(C)cc(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)c1C.
What is the InChIKey of 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NKSIEJUPJAQTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-14-11-16(15(2)26(14)19-8-4-5-9-20(19)29-3)12-18-21(27)24-23(31)25(22(18)28)13-17-7-6-10-30-17/h4-12H,13H2,1-3H3,(H,24,27,31).
What are the key properties of 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 435.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-5-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2937539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).