[3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate

C16H16F3NO4S2 — CID 175097839

IUPAC[3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(OS(=O)(=O)C(F)(F)F)c2)s1
InChIInChI=1S/C16H16F3NO4S2/c1-15(2,3)13-8-7-12(25-13)14(21)20-10-5-4-6-11(9-10)24-26(22,23)16(17,18)19/h4-9H,1-3H3,(H,20,21)
InChIKeyMHWAFDSHYIOLRY-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.53
Rot. Bonds4

About [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate

[3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate (PubChem CID 175097839) has the molecular formula C16H16F3NO4S2 and a molecular weight of 407.44 g/mol. Its IUPAC name is [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate
PubChem CID175097839
Molecular FormulaC16H16F3NO4S2
Molecular Weight407.44 g/mol
Exact Mass407.05
IUPAC Name[3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(OS(=O)(=O)C(F)(F)F)c2)s1
InChIInChI=1S/C16H16F3NO4S2/c1-15(2,3)13-8-7-12(25-13)14(21)20-10-5-4-6-11(9-10)24-26(22,23)16(17,18)19/h4-9H,1-3H3,(H,20,21)
InChIKeyMHWAFDSHYIOLRY-UHFFFAOYSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate (CID 175097839) is [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate is CC(C)(C)c1ccc(C(=O)Nc2cccc(OS(=O)(=O)C(F)(F)F)c2)s1.
What is the InChIKey of [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate?
The InChIKey is MHWAFDSHYIOLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S2/c1-15(2,3)13-8-7-12(25-13)14(21)20-10-5-4-6-11(9-10)24-26(22,23)16(17,18)19/h4-9H,1-3H3,(H,20,21).
What are the key properties of [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate?
[3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate has a molecular weight of 407.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 175097839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).