N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne

C29H29N3O3S — CID 145384735

About N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne

N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne (PubChem CID 145384735) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne.

Molecular Properties

• Compound Name: N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne
• PubChem CID: 145384735
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne
• SMILES: C#CC.N/N=C(\N)CCc1ccc(OCc2ccc3scc(-c4cccc5c4OCCO5)c3c2)cc1
• InChI: InChI=1S/C26H25N3O3S.C3H4/c27-25(29-28)11-7-17-4-8-19(9-5-17)32-15-18-6-10-24-21(14-18)22(16-33-24)20-2-1-3-23-26(20)31-13-12-30-23;1-3-2/h1-6,8-10,14,16H,7,11-13,15,28H2,(H2,27,29);1H,2H3
• InChIKey: LJENJVBEOYKPHD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
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'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne?

The IUPAC name of N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne (CID 145384735) is N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne.

What is the SMILES notation for N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne?

The canonical SMILES for N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne is C#CC.N/N=C(\N)CCc1ccc(OCc2ccc3scc(-c4cccc5c4OCCO5)c3c2)cc1.

What is the InChIKey of N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne?

The InChIKey is LJENJVBEOYKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S.C3H4/c27-25(29-28)11-7-17-4-8-19(9-5-17)32-15-18-6-10-24-21(14-18)22(16-33-24)20-2-1-3-23-26(20)31-13-12-30-23;1-3-2/h1-6,8-10,14,16H,7,11-13,15,28H2,(H2,27,29);1H,2H3.

What are the key properties of N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne?

N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne has a molecular weight of 499.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-3-[4-[[3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-benzothiophen-5-yl]methoxy]phenyl]propanimidamide;prop-1-yne is sourced from PubChem (CID 145384735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).