ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate

C18H11BrF9NO3S — CID 4549710

IUPACethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11BrF9NO3S/c1-2-32-13(30)11-10(8-3-5-9(19)6-4-8)7-33-12(11)29-14(31)15(20,21)16(22,23)17(24,25)18(26,27)28/h3-7H,2H2,1H3,(H,29,31)
InChIKeyNMGDTDUFDXJEPM-UHFFFAOYSA-N
MW572.24 g/mol
LogP6.76
Rot. Bonds7

About ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate (PubChem CID 4549710) has the molecular formula C18H11BrF9NO3S and a molecular weight of 572.24 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
PubChem CID4549710
Molecular FormulaC18H11BrF9NO3S
Molecular Weight572.24 g/mol
Exact Mass570.95
IUPAC Nameethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11BrF9NO3S/c1-2-32-13(30)11-10(8-3-5-9(19)6-4-8)7-33-12(11)29-14(31)15(20,21)16(22,23)17(24,25)18(26,27)28/h3-7H,2H2,1H3,(H,29,31)
InChIKeyNMGDTDUFDXJEPM-UHFFFAOYSA-N
XLogP6.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.24
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate (CID 4549710) is ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate?
The InChIKey is NMGDTDUFDXJEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF9NO3S/c1-2-32-13(30)11-10(8-3-5-9(19)6-4-8)7-33-12(11)29-14(31)15(20,21)16(22,23)17(24,25)18(26,27)28/h3-7H,2H2,1H3,(H,29,31).
What are the key properties of ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate has a molecular weight of 572.24 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4549710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).