2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide

C24H18ClFN2OS — CID 71658333

IUPAC2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide
SMILESNc1sc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C24H18ClFN2OS/c25-18-10-6-16(7-11-18)20-21(24(29)28-14-15-4-2-1-3-5-15)23(27)30-22(20)17-8-12-19(26)13-9-17/h1-13H,14,27H2,(H,28,29)
InChIKeyVYNQDYWNNBULGL-UHFFFAOYSA-N
MW436.94 g/mol
LogP6.39
Rot. Bonds5

About 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide

2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide (PubChem CID 71658333) has the molecular formula C24H18ClFN2OS and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide
PubChem CID71658333
Molecular FormulaC24H18ClFN2OS
Molecular Weight436.94 g/mol
Exact Mass436.08
IUPAC Name2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide
SMILESNc1sc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C24H18ClFN2OS/c25-18-10-6-16(7-11-18)20-21(24(29)28-14-15-4-2-1-3-5-15)23(27)30-22(20)17-8-12-19(26)13-9-17/h1-13H,14,27H2,(H,28,29)
InChIKeyVYNQDYWNNBULGL-UHFFFAOYSA-N
XLogP6.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide?
The IUPAC name of 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide (CID 71658333) is 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide.
What is the SMILES notation for 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide?
The canonical SMILES for 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide is Nc1sc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NCc1ccccc1.
What is the InChIKey of 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide?
The InChIKey is VYNQDYWNNBULGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2OS/c25-18-10-6-16(7-11-18)20-21(24(29)28-14-15-4-2-1-3-5-15)23(27)30-22(20)17-8-12-19(26)13-9-17/h1-13H,14,27H2,(H,28,29).
What are the key properties of 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide?
2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-benzyl-4-(4-chlorophenyl)-5-(4-fluorophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 71658333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).