methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C17H19BrN2O4S — CID 55672871

IUPACmethyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C17H19BrN2O4S/c1-10(2)6-11-9-25-16(15(11)17(23)24-3)19-13(21)8-20-7-12(18)4-5-14(20)22/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,21)
InChIKeyLIFLVGPLNRYKQN-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.30
Rot. Bonds6

About methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 55672871) has the molecular formula C17H19BrN2O4S and a molecular weight of 427.32 g/mol. Its IUPAC name is methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID55672871
Molecular FormulaC17H19BrN2O4S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Namemethyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C17H19BrN2O4S/c1-10(2)6-11-9-25-16(15(11)17(23)24-3)19-13(21)8-20-7-12(18)4-5-14(20)22/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,21)
InChIKeyLIFLVGPLNRYKQN-UHFFFAOYSA-N
XLogP3.30
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 55672871) is methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is COC(=O)c1c(CC(C)C)csc1NC(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is LIFLVGPLNRYKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S/c1-10(2)6-11-9-25-16(15(11)17(23)24-3)19-13(21)8-20-7-12(18)4-5-14(20)22/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 427.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 55672871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).