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

C23H22BrFN2O3S — CID 91093037

IUPACtert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2cccc(Br)n2)csc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C23H22BrFN2O3S/c1-23(2,3)30-22(29)20-16(17-5-4-6-18(24)26-17)13-31-21(20)27-19(28)12-9-14-7-10-15(25)11-8-14/h4-8,10-11,13H,9,12H2,1-3H3,(H,27,28)
InChIKeyAQGOHOLLJGUGFE-UHFFFAOYSA-N
MW505.41 g/mol
LogP6.24
Rot. Bonds6

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

tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 91093037) has the molecular formula C23H22BrFN2O3S and a molecular weight of 505.41 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate
PubChem CID91093037
Molecular FormulaC23H22BrFN2O3S
Molecular Weight505.41 g/mol
Exact Mass504.05
IUPAC Nametert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2cccc(Br)n2)csc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C23H22BrFN2O3S/c1-23(2,3)30-22(29)20-16(17-5-4-6-18(24)26-17)13-31-21(20)27-19(28)12-9-14-7-10-15(25)11-8-14/h4-8,10-11,13H,9,12H2,1-3H3,(H,27,28)
InChIKeyAQGOHOLLJGUGFE-UHFFFAOYSA-N
XLogP6.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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'}

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Related Compounds

CID 16235018
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CID 2241340
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CID 1773494
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CID 46184848
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CID 58295525
CID 58295525
CID 59225748
CID 59225748
CID 59225749
CID 59225749
CID 88227450
CID 88227450
CID 89974629
CID 89974629
CID 141266571
CID 141266571
CID 142476323
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CID 142476351
CID 142476351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate (CID 91093037) is tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2cccc(Br)n2)csc1NC(=O)CCc1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is AQGOHOLLJGUGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN2O3S/c1-23(2,3)30-22(29)20-16(17-5-4-6-18(24)26-17)13-31-21(20)27-19(28)12-9-14-7-10-15(25)11-8-14/h4-8,10-11,13H,9,12H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate?
tert-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, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 91093037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).