ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate

C17H18FNO3S — CID 37258738

IUPACethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H18FNO3S/c1-2-22-16(20)4-3-11-19-17(21)15-10-9-14(23-15)12-5-7-13(18)8-6-12/h5-10H,2-4,11H2,1H3,(H,19,21)
InChIKeyMXTTXVAQPIHOIZ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.63
Rot. Bonds7

About ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate

ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate (PubChem CID 37258738) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate
PubChem CID37258738
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Nameethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H18FNO3S/c1-2-22-16(20)4-3-11-19-17(21)15-10-9-14(23-15)12-5-7-13(18)8-6-12/h5-10H,2-4,11H2,1H3,(H,19,21)
InChIKeyMXTTXVAQPIHOIZ-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate (CID 37258738) is ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate?
The InChIKey is MXTTXVAQPIHOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-2-22-16(20)4-3-11-19-17(21)15-10-9-14(23-15)12-5-7-13(18)8-6-12/h5-10H,2-4,11H2,1H3,(H,19,21).
What are the key properties of ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate?
ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate has a molecular weight of 335.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 37258738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).