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

C28H29N5O2S — CID 3822741

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

5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3822741) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3822741
• Molecular Formula: C28H29N5O2S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.20
• IUPAC Name: 5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(CCOc3ccc(C)cc3)c3ccccc23)C(=O)N=C2SC(C(CC)CC)=NN21
• InChI: InChI=1S/C28H29N5O2S/c1-4-19(5-2)27-31-33-25(29)23(26(34)30-28(33)36-27)16-20-17-32(24-9-7-6-8-22(20)24)14-15-35-21-12-10-18(3)11-13-21/h6-13,16-17,19,29H,4-5,14-15H2,1-3H3/b23-16?,29-25-
• InChIKey: LBEHSNMUDOWEMI-NMACSGRISA-N
• XLogP: 6.08
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	6.08
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3822741) is 5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(CCOc3ccc(C)cc3)c3ccccc23)C(=O)N=C2SC(C(CC)CC)=NN21.

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

The InChIKey is LBEHSNMUDOWEMI-NMACSGRISA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-4-19(5-2)27-31-33-25(29)23(26(34)30-28(33)36-27)16-20-17-32(24-9-7-6-8-22(20)24)14-15-35-21-12-10-18(3)11-13-21/h6-13,16-17,19,29H,4-5,14-15H2,1-3H3/b23-16?,29-25-.

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

5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 499.64 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3822741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).