(6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C29H31N5OS — CID 6290088

About (6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6290088) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is (6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6290088
• Molecular Formula: C29H31N5OS
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.22
• IUPAC Name: (6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cn(Cc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(CCCCCCC)=NN2/1
• InChI: InChI=1S/C29H31N5OS/c1-3-4-5-6-7-16-26-32-34-27(30)24(28(35)31-29(34)36-26)17-22-19-33(25-15-11-10-14-23(22)25)18-21-13-9-8-12-20(21)2/h8-15,17,19,30H,3-7,16,18H2,1-2H3/b24-17+,30-27-
• InChIKey: OUQMCKVRDQWVTJ-KMCQGPATSA-N
• XLogP: 6.98
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6290088) is (6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(Cc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(CCCCCCC)=NN2/1.

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

The InChIKey is OUQMCKVRDQWVTJ-KMCQGPATSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-3-4-5-6-7-16-26-32-34-27(30)24(28(35)31-29(34)36-26)17-22-19-33(25-15-11-10-14-23(22)25)18-21-13-9-8-12-20(21)2/h8-15,17,19,30H,3-7,16,18H2,1-2H3/b24-17+,30-27-.

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

(6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 497.67 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-heptyl-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6290088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).