[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate

C15H13ClFNO3S — CID 8863019

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NCCc1cccs1
InChIInChI=1S/C15H13ClFNO3S/c16-11-4-1-5-12(17)14(11)15(20)21-9-13(19)18-7-6-10-3-2-8-22-10/h1-5,8H,6-7,9H2,(H,18,19)
InChIKeyBTHQTAMADVPBNP-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.06
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate (PubChem CID 8863019) has the molecular formula C15H13ClFNO3S and a molecular weight of 341.79 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate
PubChem CID8863019
Molecular FormulaC15H13ClFNO3S
Molecular Weight341.79 g/mol
Exact Mass341.03
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NCCc1cccs1
InChIInChI=1S/C15H13ClFNO3S/c16-11-4-1-5-12(17)14(11)15(20)21-9-13(19)18-7-6-10-3-2-8-22-10/h1-5,8H,6-7,9H2,(H,18,19)
InChIKeyBTHQTAMADVPBNP-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-dichlorobenzoate
CID 2364548
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,5-dichlorobenzoate
CID 7604407
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007208
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 28562331
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
1-(2-chloro-6-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 114973239
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820490
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate
CID 2578669
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515179

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate (CID 8863019) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate is O=C(COC(=O)c1c(F)cccc1Cl)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is BTHQTAMADVPBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3S/c16-11-4-1-5-12(17)14(11)15(20)21-9-13(19)18-7-6-10-3-2-8-22-10/h1-5,8H,6-7,9H2,(H,18,19).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 341.79 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 8863019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).