methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C20H15ClFNO4S — CID 3456734

IUPACmethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClFNO4S/c1-26-20(25)18-16(12-2-6-14(22)7-3-12)11-28-19(18)23-17(24)10-27-15-8-4-13(21)5-9-15/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyOEIIDKDQJVLEJF-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.01
Rot. Bonds6

About methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 3456734) has the molecular formula C20H15ClFNO4S and a molecular weight of 419.86 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID3456734
Molecular FormulaC20H15ClFNO4S
Molecular Weight419.86 g/mol
Exact Mass419.04
IUPAC Namemethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClFNO4S/c1-26-20(25)18-16(12-2-6-14(22)7-3-12)11-28-19(18)23-17(24)10-27-15-8-4-13(21)5-9-15/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyOEIIDKDQJVLEJF-UHFFFAOYSA-N
XLogP5.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3596929
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)propanoylamino]thiophene-3-carboxylate
CID 3544782
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4556443
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 987083
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 3456734) is methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is OEIIDKDQJVLEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO4S/c1-26-20(25)18-16(12-2-6-14(22)7-3-12)11-28-19(18)23-17(24)10-27-15-8-4-13(21)5-9-15/h2-9,11H,10H2,1H3,(H,23,24).
What are the key properties of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 419.86 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3456734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).