ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate

C15H18FNO3S — CID 90630074

IUPACethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H18FNO3S/c1-2-20-15(19)14(18)17-8-7-13(21-10-9-17)11-5-3-4-6-12(11)16/h3-6,13H,2,7-10H2,1H3
InChIKeyPUZNLGMXBJVWRJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.40
Rot. Bonds2

About ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate

ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate (PubChem CID 90630074) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate
PubChem CID90630074
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Nameethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C15H18FNO3S/c1-2-20-15(19)14(18)17-8-7-13(21-10-9-17)11-5-3-4-6-12(11)16/h3-6,13H,2,7-10H2,1H3
InChIKeyPUZNLGMXBJVWRJ-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate (CID 90630074) is ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate?
The InChIKey is PUZNLGMXBJVWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-2-20-15(19)14(18)17-8-7-13(21-10-9-17)11-5-3-4-6-12(11)16/h3-6,13H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate?
ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate has a molecular weight of 311.38 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-oxoacetate is sourced from PubChem (CID 90630074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).