[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate

C26H28N2O4S — CID 88775984

About [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate

[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate (PubChem CID 88775984) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate
• PubChem CID: 88775984
• Molecular Formula: C26H28N2O4S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.18
• IUPAC Name: [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate
• SMILES: C#CCO/N=C(\C)CC1C(C(=O)OC(C(N)=S)c2cccc(Oc3ccccc3)c2)C1(C)C
• InChI: InChI=1S/C26H28N2O4S/c1-5-14-30-28-17(2)15-21-22(26(21,3)4)25(29)32-23(24(27)33)18-10-9-13-20(16-18)31-19-11-7-6-8-12-19/h1,6-13,16,21-23H,14-15H2,2-4H3,(H2,27,33)/b28-17+
• InChIKey: HWZUOOAYYPOOEL-OGLMXYFKSA-N
• XLogP: 5.04
• TPSA: 83.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate?

The IUPAC name of [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate (CID 88775984) is [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate.

What is the SMILES notation for [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate?

The canonical SMILES for [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate is C#CCO/N=C(\C)CC1C(C(=O)OC(C(N)=S)c2cccc(Oc3ccccc3)c2)C1(C)C.

What is the InChIKey of [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate?

The InChIKey is HWZUOOAYYPOOEL-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-5-14-30-28-17(2)15-21-22(26(21,3)4)25(29)32-23(24(27)33)18-10-9-13-20(16-18)31-19-11-7-6-8-12-19/h1,6-13,16,21-23H,14-15H2,2-4H3,(H2,27,33)/b28-17+.

What are the key properties of [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate?

[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 88775984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).