2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide

C23H22F3N3O3S2 — CID 89385248

IUPAC2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
SMILESCC/C(=N\NC(=O)c1ccc(C(=O)NC(C)C)s1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C23H22F3N3O3S2/c1-4-16(28-29-22(32)18-10-9-17(34-18)21(31)27-12(2)3)15-11-33-20(19(15)30)13-5-7-14(8-6-13)23(24,25)26/h5-12,30H,4H2,1-3H3,(H,27,31)(H,29,32)/b28-16+
InChIKeyWASVDLMYDGUIKO-LQKURTRISA-N
MW509.58 g/mol
LogP5.88
Rot. Bonds7

About 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide

2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide (PubChem CID 89385248) has the molecular formula C23H22F3N3O3S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
PubChem CID89385248
Molecular FormulaC23H22F3N3O3S2
Molecular Weight509.58 g/mol
Exact Mass509.11
IUPAC Name2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
SMILESCC/C(=N\NC(=O)c1ccc(C(=O)NC(C)C)s1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C23H22F3N3O3S2/c1-4-16(28-29-22(32)18-10-9-17(34-18)21(31)27-12(2)3)15-11-33-20(19(15)30)13-5-7-14(8-6-13)23(24,25)26/h5-12,30H,4H2,1-3H3,(H,27,31)(H,29,32)/b28-16+
InChIKeyWASVDLMYDGUIKO-LQKURTRISA-N
XLogP5.88
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.88
H-Bond Donors ≤ 53
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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Related Compounds

2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 73224811
5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 42634489
2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide
CID 59611671
2-N-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide
CID 76597848
5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 59539261
1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate
CID 172837472
5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
CID 59539351
2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 73224891
5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 78107502
2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 87322188
3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid
CID 76597778
2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide
CID 88852719

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide (CID 89385248) is 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide is CC/C(=N\NC(=O)c1ccc(C(=O)NC(C)C)s1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide?
The InChIKey is WASVDLMYDGUIKO-LQKURTRISA-N. The full InChI is InChI=1S/C23H22F3N3O3S2/c1-4-16(28-29-22(32)18-10-9-17(34-18)21(31)27-12(2)3)15-11-33-20(19(15)30)13-5-7-14(8-6-13)23(24,25)26/h5-12,30H,4H2,1-3H3,(H,27,31)(H,29,32)/b28-16+.
What are the key properties of 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide?
2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide has a molecular weight of 509.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]propylideneamino]-5-N-propan-2-ylthiophene-2,5-dicarboxamide is sourced from PubChem (CID 89385248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).