N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne

C27H29N5OS — CID 145384749

About N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne

N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne (PubChem CID 145384749) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne.

Molecular Properties

• Compound Name: N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne
• PubChem CID: 145384749
• Molecular Formula: C27H29N5OS
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.21
• IUPAC Name: N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne
• SMILES: C#CC.Cc1ccccc1-c1csc2ncc(COc3ccc(CC/C(=N/N)NN)cc3)cc12
• InChI: InChI=1S/C24H25N5OS.C3H4/c1-16-4-2-3-5-20(16)22-15-31-24-21(22)12-18(13-27-24)14-30-19-9-6-17(7-10-19)8-11-23(28-25)29-26;1-3-2/h2-7,9-10,12-13,15H,8,11,14,25-26H2,1H3,(H,28,29);1H,2H3
• InChIKey: GSEXACKCXVNROE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 98.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne?

The IUPAC name of N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne (CID 145384749) is N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne.

What is the SMILES notation for N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne?

The canonical SMILES for N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne is C#CC.Cc1ccccc1-c1csc2ncc(COc3ccc(CC/C(=N/N)NN)cc3)cc12.

What is the InChIKey of N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne?

The InChIKey is GSEXACKCXVNROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS.C3H4/c1-16-4-2-3-5-20(16)22-15-31-24-21(22)12-18(13-27-24)14-30-19-9-6-17(7-10-19)8-11-23(28-25)29-26;1-3-2/h2-7,9-10,12-13,15H,8,11,14,25-26H2,1H3,(H,28,29);1H,2H3.

What are the key properties of N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne?

N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne has a molecular weight of 471.63 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-3-[4-[[3-(2-methylphenyl)thieno[2,3-b]pyridin-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne is sourced from PubChem (CID 145384749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).