(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C32H27N5O7S — CID 126023281

About (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126023281) has the molecular formula C32H27N5O7S and a molecular weight of 625.66 g/mol. Its IUPAC name is (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126023281
• Molecular Formula: C32H27N5O7S
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.16
• IUPAC Name: (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c2C)C(=O)N(c2ccccc2)C1=S
• InChI: InChI=1S/C32H27N5O7S/c1-4-16-33-30(38)27(31(39)35(32(33)45)23-8-6-5-7-9-23)18-22-17-20(2)34(21(22)3)24-10-13-26(14-11-24)44-29-15-12-25(36(40)41)19-28(29)37(42)43/h5-15,17-19H,4,16H2,1-3H3/b27-18+
• InChIKey: GTVGVKLVRBYYDT-OVVQPSECSA-N
• XLogP: 6.66
• TPSA: 141.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126023281) is (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c2C)C(=O)N(c2ccccc2)C1=S.

What is the InChIKey of (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is GTVGVKLVRBYYDT-OVVQPSECSA-N. The full InChI is InChI=1S/C32H27N5O7S/c1-4-16-33-30(38)27(31(39)35(32(33)45)23-8-6-5-7-9-23)18-22-17-20(2)34(21(22)3)24-10-13-26(14-11-24)44-29-15-12-25(36(40)41)19-28(29)37(42)43/h5-15,17-19H,4,16H2,1-3H3/b27-18+.

What are the key properties of (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 625.66 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126023281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).