2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide

C23H22F3N3O3S2 — CID 73224811

IUPAC2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1ccc(C(=O)NN=C(C)c2csc(-c3ccc(C(F)(F)F)cc3)c2O)s1
InChIInChI=1S/C23H22F3N3O3S2/c1-4-29(5-2)22(32)18-11-10-17(34-18)21(31)28-27-13(3)16-12-33-20(19(16)30)14-6-8-15(9-7-14)23(24,25)26/h6-12,30H,4-5H2,1-3H3,(H,28,31)
InChIKeyYELAHAJPCOUBBF-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.84
Rot. Bonds7

About 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide

2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide (PubChem CID 73224811) has the molecular formula C23H22F3N3O3S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
PubChem CID73224811
Molecular FormulaC23H22F3N3O3S2
Molecular Weight509.58 g/mol
Exact Mass509.11
IUPAC Name2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1ccc(C(=O)NN=C(C)c2csc(-c3ccc(C(F)(F)F)cc3)c2O)s1
InChIInChI=1S/C23H22F3N3O3S2/c1-4-29(5-2)22(32)18-11-10-17(34-18)21(31)28-27-13(3)16-12-33-20(19(16)30)14-6-8-15(9-7-14)23(24,25)26/h6-12,30H,4-5H2,1-3H3,(H,28,31)
InChIKeyYELAHAJPCOUBBF-UHFFFAOYSA-N
XLogP5.84
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide (CID 73224811) is 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is CCN(CC)C(=O)c1ccc(C(=O)NN=C(C)c2csc(-c3ccc(C(F)(F)F)cc3)c2O)s1.
What is the InChIKey of 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
The InChIKey is YELAHAJPCOUBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S2/c1-4-29(5-2)22(32)18-11-10-17(34-18)21(31)28-27-13(3)16-12-33-20(19(16)30)14-6-8-15(9-7-14)23(24,25)26/h6-12,30H,4-5H2,1-3H3,(H,28,31).
What are the key properties of 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide has a molecular weight of 509.58 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 73224811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).