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

C33H31N5O3S — CID 4977307

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

6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4977307) has the molecular formula C33H31N5O3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[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]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4977307
• Molecular Formula: C33H31N5O3S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.21
• IUPAC Name: 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[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(COc3ccccc3C)=NN21
• InChI: InChI=1S/C33H31N5O3S/c1-21-13-14-25(17-23(21)3)40-16-8-15-37-19-24(26-10-5-6-11-28(26)37)18-27-31(34)38-33(35-32(27)39)42-30(36-38)20-41-29-12-7-4-9-22(29)2/h4-7,9-14,17-19,34H,8,15-16,20H2,1-3H3/b27-18?,34-31-
• InChIKey: GVIDUOGEIMWOSQ-DDMAWPJVSA-N
• XLogP: 6.73
• TPSA: 92.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	6.73
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 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[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]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4977307) is 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[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]-5-imino-2-[(2-methylphenoxy)methyl]-[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]-5-imino-2-[(2-methylphenoxy)methyl]-[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(COc3ccccc3C)=NN21.

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

The InChIKey is GVIDUOGEIMWOSQ-DDMAWPJVSA-N. The full InChI is InChI=1S/C33H31N5O3S/c1-21-13-14-25(17-23(21)3)40-16-8-15-37-19-24(26-10-5-6-11-28(26)37)18-27-31(34)38-33(35-32(27)39)42-30(36-38)20-41-29-12-7-4-9-22(29)2/h4-7,9-14,17-19,34H,8,15-16,20H2,1-3H3/b27-18?,34-31-.

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

6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 577.71 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4977307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).