methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate

C18H16N2O4S — CID 52946717

IUPACmethyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CCSc1ccccn1
InChIInChI=1S/C18H16N2O4S/c1-23-18(22)17-16(12-6-2-3-7-13(12)24-17)20-14(21)9-11-25-15-8-4-5-10-19-15/h2-8,10H,9,11H2,1H3,(H,20,21)
InChIKeyZTZLEQSLGHCUDT-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.74
Rot. Bonds6

About methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate

methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate (PubChem CID 52946717) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
PubChem CID52946717
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CCSc1ccccn1
InChIInChI=1S/C18H16N2O4S/c1-23-18(22)17-16(12-6-2-3-7-13(12)24-17)20-14(21)9-11-25-15-8-4-5-10-19-15/h2-8,10H,9,11H2,1H3,(H,20,21)
InChIKeyZTZLEQSLGHCUDT-UHFFFAOYSA-N
XLogP3.74
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate (CID 52946717) is methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccccc2c1NC(=O)CCSc1ccccn1.
What is the InChIKey of methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
The InChIKey is ZTZLEQSLGHCUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-23-18(22)17-16(12-6-2-3-7-13(12)24-17)20-14(21)9-11-25-15-8-4-5-10-19-15/h2-8,10H,9,11H2,1H3,(H,20,21).
What are the key properties of methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 52946717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).