methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate

C17H14N2O4S — CID 52941881

IUPACmethyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CSc1ccccn1
InChIInChI=1S/C17H14N2O4S/c1-22-17(21)16-15(11-6-2-3-7-12(11)23-16)19-13(20)10-24-14-8-4-5-9-18-14/h2-9H,10H2,1H3,(H,19,20)
InChIKeyLTGBDHHFKQLPSS-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.35
Rot. Bonds5

About methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate

methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate (PubChem CID 52941881) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate
PubChem CID52941881
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namemethyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)CSc1ccccn1
InChIInChI=1S/C17H14N2O4S/c1-22-17(21)16-15(11-6-2-3-7-12(11)23-16)19-13(20)10-24-14-8-4-5-9-18-14/h2-9H,10H2,1H3,(H,19,20)
InChIKeyLTGBDHHFKQLPSS-UHFFFAOYSA-N
XLogP3.35
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate (CID 52941881) is methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccccc2c1NC(=O)CSc1ccccn1.
What is the InChIKey of methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate?
The InChIKey is LTGBDHHFKQLPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-22-17(21)16-15(11-6-2-3-7-12(11)23-16)19-13(20)10-24-14-8-4-5-9-18-14/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate?
methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 52941881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).