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

C29H24N6O2S — CID 2029869

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

(6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2029869) has the molecular formula C29H24N6O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is (6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2029869
• Molecular Formula: C29H24N6O2S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.17
• IUPAC Name: (6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cn(CCCOc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C29H24N6O2S/c1-19-8-2-5-12-25(19)37-15-7-14-34-18-21(22-10-3-4-11-24(22)34)16-23-26(30)35-29(32-27(23)36)38-28(33-35)20-9-6-13-31-17-20/h2-6,8-13,16-18,30H,7,14-15H2,1H3/b23-16+,30-26-
• InChIKey: LWTNTWPGFLXBSJ-DCDDYEPDSA-N
• XLogP: 5.48
• TPSA: 95.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.48
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': '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 (6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2029869) is (6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(CCCOc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

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

The InChIKey is LWTNTWPGFLXBSJ-DCDDYEPDSA-N. The full InChI is InChI=1S/C29H24N6O2S/c1-19-8-2-5-12-25(19)37-15-7-14-34-18-21(22-10-3-4-11-24(22)34)16-23-26(30)35-29(32-27(23)36)38-28(33-35)20-9-6-13-31-17-20/h2-6,8-13,16-18,30H,7,14-15H2,1H3/b23-16+,30-26-.

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

(6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-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 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2029869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).