butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate

C23H22BrFN2O3S — CID 143950066

IUPACbutyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(-c2cccc(Br)n2)csc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C23H22BrFN2O3S/c1-2-3-13-30-23(29)21-17(18-5-4-6-19(24)26-18)14-31-22(21)27-20(28)12-9-15-7-10-16(25)11-8-15/h4-8,10-11,14H,2-3,9,12-13H2,1H3,(H,27,28)
InChIKeyNTJJJGPVSZUPLS-UHFFFAOYSA-N
MW505.41 g/mol
LogP6.24
Rot. Bonds9

About butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate

butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 143950066) has the molecular formula C23H22BrFN2O3S and a molecular weight of 505.41 g/mol. Its IUPAC name is butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate
PubChem CID143950066
Molecular FormulaC23H22BrFN2O3S
Molecular Weight505.41 g/mol
Exact Mass504.05
IUPAC Namebutyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(-c2cccc(Br)n2)csc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C23H22BrFN2O3S/c1-2-3-13-30-23(29)21-17(18-5-4-6-19(24)26-18)14-31-22(21)27-20(28)12-9-15-7-10-16(25)11-8-15/h4-8,10-11,14H,2-3,9,12-13H2,1H3,(H,27,28)
InChIKeyNTJJJGPVSZUPLS-UHFFFAOYSA-N
XLogP6.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate (CID 143950066) is butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate is CCCCOC(=O)c1c(-c2cccc(Br)n2)csc1NC(=O)CCc1ccc(F)cc1.
What is the InChIKey of butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is NTJJJGPVSZUPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN2O3S/c1-2-3-13-30-23(29)21-17(18-5-4-6-19(24)26-18)14-31-22(21)27-20(28)12-9-15-7-10-16(25)11-8-15/h4-8,10-11,14H,2-3,9,12-13H2,1H3,(H,27,28).
What are the key properties of butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate?
butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 505.41 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 143950066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).