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

C27H21F3N4O4S2 — CID 42634489

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

5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide (PubChem CID 42634489) has the molecular formula C27H21F3N4O4S2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
• PubChem CID: 42634489
• Molecular Formula: C27H21F3N4O4S2
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.10
• IUPAC Name: 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
• SMILES: C/C(=N\NC(=O)c1ccc(C(=O)NCc2ccc(C(N)=O)cc2)s1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O
• InChI: InChI=1S/C27H21F3N4O4S2/c1-14(19-13-39-23(22(19)35)16-6-8-18(9-7-16)27(28,29)30)33-34-26(38)21-11-10-20(40-21)25(37)32-12-15-2-4-17(5-3-15)24(31)36/h2-11,13,35H,12H2,1H3,(H2,31,36)(H,32,37)(H,34,38)/b33-14+
• InChIKey: QYIOYTMNSQFXBP-ZHSUKTGHSA-N
• XLogP: 5.38
• TPSA: 133.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

The IUPAC name of 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) is 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

The canonical SMILES for 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is C/C(=N\NC(=O)c1ccc(C(=O)NCc2ccc(C(N)=O)cc2)s1)c1csc(-c2ccc(C(F)(F)F)cc2)c1O.

What is the InChIKey of 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

The InChIKey is QYIOYTMNSQFXBP-ZHSUKTGHSA-N. The full InChI is InChI=1S/C27H21F3N4O4S2/c1-14(19-13-39-23(22(19)35)16-6-8-18(9-7-16)27(28,29)30)33-34-26(38)21-11-10-20(40-21)25(37)32-12-15-2-4-17(5-3-15)24(31)36/h2-11,13,35H,12H2,1H3,(H2,31,36)(H,32,37)(H,34,38)/b33-14+.

What are the key properties of 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?

5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide has a molecular weight of 586.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 42634489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).