ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate

C22H20FNO4S — CID 1050165

IUPACethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H20FNO4S/c1-4-28-22(26)19-18(14-9-11-15(27-3)12-10-14)13(2)29-21(19)24-20(25)16-7-5-6-8-17(16)23/h5-12H,4H2,1-3H3,(H,24,25)
InChIKeyGNLSRDNJOWSDOY-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.30
Rot. Bonds6

About ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate

ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate (PubChem CID 1050165) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
PubChem CID1050165
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Nameethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H20FNO4S/c1-4-28-22(26)19-18(14-9-11-15(27-3)12-10-14)13(2)29-21(19)24-20(25)16-7-5-6-8-17(16)23/h5-12H,4H2,1-3H3,(H,24,25)
InChIKeyGNLSRDNJOWSDOY-UHFFFAOYSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.30
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate (CID 1050165) is ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is GNLSRDNJOWSDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-4-28-22(26)19-18(14-9-11-15(27-3)12-10-14)13(2)29-21(19)24-20(25)16-7-5-6-8-17(16)23/h5-12H,4H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 1050165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).