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

C31H33N5O2S — CID 56726752

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

(6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56726752) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is (6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56726752
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: (6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cn(CCCOc3cccc(C)c3C)c3ccccc23)/C(=O)N=C2SC(C3CCCCC3)=NN2/1
• InChI: InChI=1S/C31H33N5O2S/c1-20-10-8-15-27(21(20)2)38-17-9-16-35-19-23(24-13-6-7-14-26(24)35)18-25-28(32)36-31(33-29(25)37)39-30(34-36)22-11-4-3-5-12-22/h6-8,10,13-15,18-19,22,32H,3-5,9,11-12,16-17H2,1-2H3/b25-18+,32-28-
• InChIKey: JDWZUAYDACXFDB-NEXLMUQJSA-N
• XLogP: 6.93
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.93
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': '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-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56726752) is (6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(CCCOc3cccc(C)c3C)c3ccccc23)/C(=O)N=C2SC(C3CCCCC3)=NN2/1.

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

The InChIKey is JDWZUAYDACXFDB-NEXLMUQJSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-20-10-8-15-27(21(20)2)38-17-9-16-35-19-23(24-13-6-7-14-26(24)35)18-25-28(32)36-31(33-29(25)37)39-30(34-36)22-11-4-3-5-12-22/h6-8,10,13-15,18-19,22,32H,3-5,9,11-12,16-17H2,1-2H3/b25-18+,32-28-.

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

(6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 539.71 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-cyclohexyl-6-[[1-[3-(2,3-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56726752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).