[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate

C16H16FNO4S — CID 3220334

IUPAC[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCOCCNC(=O)C(OC(=O)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-21-9-8-18-15(19)14(11-4-6-12(17)7-5-11)22-16(20)13-3-2-10-23-13/h2-7,10,14H,8-9H2,1H3,(H,18,19)
InChIKeyDNKUWMNMTOVFAZ-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.55
Rot. Bonds7

About [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate

[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 3220334) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID3220334
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCOCCNC(=O)C(OC(=O)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-21-9-8-18-15(19)14(11-4-6-12(17)7-5-11)22-16(20)13-3-2-10-23-13/h2-7,10,14H,8-9H2,1H3,(H,18,19)
InChIKeyDNKUWMNMTOVFAZ-UHFFFAOYSA-N
XLogP2.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

{2-[(Thiophene-2-carbonyl)-amino]-acetylamino}-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 1619081
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
2-Oxo-2-[(thiophen-2-ylmethyl)amino]ethyl 2-methylbenzoate
CID 2480348
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
CID 2481084
Phenacyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2578853
2-(Benzylamino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 3266695
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630918
Benzyl 2-[(3-methylthiophene-2-carbonyl)amino]acetate
CID 24819879
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 4043857
Thiophene-2-carboxylic acid 1-cyclohexylcarbamoyl-propyl ester
CID 645876

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate (CID 3220334) is [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate is COCCNC(=O)C(OC(=O)c1cccs1)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is DNKUWMNMTOVFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-21-9-8-18-15(19)14(11-4-6-12(17)7-5-11)22-16(20)13-3-2-10-23-13/h2-7,10,14H,8-9H2,1H3,(H,18,19).
What are the key properties of [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate?
[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 3220334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).