6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H27N5O2S — CID 3401238

About 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3401238) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3401238
• Molecular Formula: C27H27N5O2S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.19
• IUPAC Name: 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(CCCOc3ccc(C)c(C)c3)c3ccccc23)C(=O)N=C2SC(CC)=NN21
• InChI: InChI=1S/C27H27N5O2S/c1-4-24-30-32-25(28)22(26(33)29-27(32)35-24)15-19-16-31(23-9-6-5-8-21(19)23)12-7-13-34-20-11-10-17(2)18(3)14-20/h5-6,8-11,14-16,28H,4,7,12-13H2,1-3H3/b22-15?,28-25-
• InChIKey: WIMHTEKHMOMIOI-QXAJNXGXSA-N
• XLogP: 5.76
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3401238) is 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(CCCOc3ccc(C)c(C)c3)c3ccccc23)C(=O)N=C2SC(CC)=NN21.

What is the InChIKey of 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is WIMHTEKHMOMIOI-QXAJNXGXSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-4-24-30-32-25(28)22(26(33)29-27(32)35-24)15-19-16-31(23-9-6-5-8-21(19)23)12-7-13-34-20-11-10-17(2)18(3)14-20/h5-6,8-11,14-16,28H,4,7,12-13H2,1-3H3/b22-15?,28-25-.

What are the key properties of 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 485.61 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3401238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).