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

C29H24N6O2S — CID 3824527

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

6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3824527) has the molecular formula C29H24N6O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3824527
• Molecular Formula: C29H24N6O2S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.17
• IUPAC Name: 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(CCOc3ccc(C)cc3C)c3ccccc23)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C29H24N6O2S/c1-18-9-10-25(19(2)14-18)37-13-12-34-17-21(22-7-3-4-8-24(22)34)15-23-26(30)35-29(32-27(23)36)38-28(33-35)20-6-5-11-31-16-20/h3-11,14-17,30H,12-13H2,1-2H3/b23-15?,30-26+
• InChIKey: QCEPUNRGKVBGNM-HXYPJGMPSA-N
• XLogP: 5.40
• TPSA: 95.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3824527) is 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(CCOc3ccc(C)cc3C)c3ccccc23)C(=O)N=C2SC(c3cccnc3)=NN21.

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

The InChIKey is QCEPUNRGKVBGNM-HXYPJGMPSA-N. The full InChI is InChI=1S/C29H24N6O2S/c1-18-9-10-25(19(2)14-18)37-13-12-34-17-21(22-7-3-4-8-24(22)34)15-23-26(30)35-29(32-27(23)36)38-28(33-35)20-6-5-11-31-16-20/h3-11,14-17,30H,12-13H2,1-2H3/b23-15?,30-26+.

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

6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 520.62 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3824527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).