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

C20H20N4O5S — CID 73254345

IUPAC(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)NC1=S
InChIInChI=1S/C20H20N4O5S/c1-12-9-14(13(2)23(12)15-5-4-6-16(11-15)24(27)28)10-17-18(25)21-20(30)22(19(17)26)7-8-29-3/h4-6,9-11H,7-8H2,1-3H3,(H,21,25,30)/b17-10+
InChIKeyFUEINQGRDVPWEW-LICLKQGHSA-N
MW428.47 g/mol
LogP2.28
Rot. Bonds6

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

(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 73254345) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID73254345
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)NC1=S
InChIInChI=1S/C20H20N4O5S/c1-12-9-14(13(2)23(12)15-5-4-6-16(11-15)24(27)28)10-17-18(25)21-20(30)22(19(17)26)7-8-29-3/h4-6,9-11H,7-8H2,1-3H3,(H,21,25,30)/b17-10+
InChIKeyFUEINQGRDVPWEW-LICLKQGHSA-N
XLogP2.28
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.28
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': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 73254345) is (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCN1C(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FUEINQGRDVPWEW-LICLKQGHSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-12-9-14(13(2)23(12)15-5-4-6-16(11-15)24(27)28)10-17-18(25)21-20(30)22(19(17)26)7-8-29-3/h4-6,9-11H,7-8H2,1-3H3,(H,21,25,30)/b17-10+.
What are the key properties of (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 428.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 73254345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).