(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

C19H17NO5S — CID 8520235

IUPAC(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)c1cccnc1SC
InChIInChI=1S/C19H17NO5S/c1-3-23-19(22)16-14(12-7-4-5-9-15(12)25-16)11-24-18(21)13-8-6-10-20-17(13)26-2/h4-10H,3,11H2,1-2H3
InChIKeyBNEGJUQSURZHFE-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.08
Rot. Bonds6

About (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8520235) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8520235
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)c1cccnc1SC
InChIInChI=1S/C19H17NO5S/c1-3-23-19(22)16-14(12-7-4-5-9-15(12)25-16)11-24-18(21)13-8-6-10-20-17(13)26-2/h4-10H,3,11H2,1-2H3
InChIKeyBNEGJUQSURZHFE-UHFFFAOYSA-N
XLogP4.08
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 8520235) is (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)c1cccnc1SC.
What is the InChIKey of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is BNEGJUQSURZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-3-23-19(22)16-14(12-7-4-5-9-15(12)25-16)11-24-18(21)13-8-6-10-20-17(13)26-2/h4-10H,3,11H2,1-2H3.
What are the key properties of (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8520235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).