[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate

C17H19F2NO3S — CID 18202386

IUPAC[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C17H19F2NO3S/c1-4-17(5-2,6-3)20-14(21)11-23-15(22)12-9-7-8-10-13(12)24-16(18)19/h1,7-10,16H,5-6,11H2,2-3H3,(H,20,21)
InChIKeyACYLHQSCURWNRM-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.47
Rot. Bonds8

About [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate

[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate (PubChem CID 18202386) has the molecular formula C17H19F2NO3S and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
PubChem CID18202386
Molecular FormulaC17H19F2NO3S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C17H19F2NO3S/c1-4-17(5-2,6-3)20-14(21)11-23-15(22)12-9-7-8-10-13(12)24-16(18)19/h1,7-10,16H,5-6,11H2,2-3H3,(H,20,21)
InChIKeyACYLHQSCURWNRM-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate (CID 18202386) is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate is C#CC(CC)(CC)NC(=O)COC(=O)c1ccccc1SC(F)F.
What is the InChIKey of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The InChIKey is ACYLHQSCURWNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3S/c1-4-17(5-2,6-3)20-14(21)11-23-15(22)12-9-7-8-10-13(12)24-16(18)19/h1,7-10,16H,5-6,11H2,2-3H3,(H,20,21).
What are the key properties of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate has a molecular weight of 355.41 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 18202386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).