methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate

C17H18FNO3S — CID 5076598

IUPACmethyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
SMILESCCCCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C17H18FNO3S/c1-3-4-5-14(20)19-16-15(17(21)22-2)13(10-23-16)11-6-8-12(18)9-7-11/h6-10H,3-5H2,1-2H3,(H,19,20)
InChIKeyYURVJCXJEQMMDX-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.47
Rot. Bonds6

About methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate

methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate (PubChem CID 5076598) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
PubChem CID5076598
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Namemethyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
SMILESCCCCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C17H18FNO3S/c1-3-4-5-14(20)19-16-15(17(21)22-2)13(10-23-16)11-6-8-12(18)9-7-11/h6-10H,3-5H2,1-2H3,(H,19,20)
InChIKeyYURVJCXJEQMMDX-UHFFFAOYSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)propanoylamino]thiophene-3-carboxylate
CID 3544782
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
CID 28859727
methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate (CID 5076598) is methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate is CCCCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate?
The InChIKey is YURVJCXJEQMMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-3-4-5-14(20)19-16-15(17(21)22-2)13(10-23-16)11-6-8-12(18)9-7-11/h6-10H,3-5H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate?
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 5076598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).