3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C27H25N3O4S — CID 3295112

About 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 3295112) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 3295112
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)c(C)n1-c1ccccc1C(C)C
• InChI: InChI=1S/C27H25N3O4S/c1-15(2)21-10-5-6-11-23(21)29-16(3)12-19(17(29)4)14-22-24(31)28-27(35)30(25(22)32)20-9-7-8-18(13-20)26(33)34/h5-15H,1-4H3,(H,33,34)(H,28,31,35)
• InChIKey: QVAWMVLZELYHQE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 3295112) is 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

What is the SMILES notation for 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The canonical SMILES for 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(C(=O)O)c3)C2=O)c(C)n1-c1ccccc1C(C)C.

What is the InChIKey of 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The InChIKey is QVAWMVLZELYHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-15(2)21-10-5-6-11-23(21)29-16(3)12-19(17(29)4)14-22-24(31)28-27(35)30(25(22)32)20-9-7-8-18(13-20)26(33)34/h5-15H,1-4H3,(H,33,34)(H,28,31,35).

What are the key properties of 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 487.58 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 3295112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).