(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H24N4O4S — CID 1307881

IUPAC(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)cn4)c3C)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C25H24N4O4S/c1-14-6-9-22(26-13-14)28-15(2)10-17(16(28)3)11-19-23(30)27-25(34)29(24(19)31)20-8-7-18(32-4)12-21(20)33-5/h6-13H,1-5H3,(H,27,30,34)/b19-11+
InChIKeyTVJHGTHPELEPOW-YBFXNURJSA-N
MW476.56 g/mol
LogP3.65
Rot. Bonds5

About (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1307881) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1307881
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)cn4)c3C)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C25H24N4O4S/c1-14-6-9-22(26-13-14)28-15(2)10-17(16(28)3)11-19-23(30)27-25(34)29(24(19)31)20-8-7-18(32-4)12-21(20)33-5/h6-13H,1-5H3,(H,27,30,34)/b19-11+
InChIKeyTVJHGTHPELEPOW-YBFXNURJSA-N
XLogP3.65
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1307881) is (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)cn4)c3C)C(=O)NC2=S)c(OC)c1.
What is the InChIKey of (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is TVJHGTHPELEPOW-YBFXNURJSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-14-6-9-22(26-13-14)28-15(2)10-17(16(28)3)11-19-23(30)27-25(34)29(24(19)31)20-8-7-18(32-4)12-21(20)33-5/h6-13H,1-5H3,(H,27,30,34)/b19-11+.
What are the key properties of (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 476.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1307881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).