ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate

C18H17NO4S — CID 844595

IUPACethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(OC)cc2c1CSc1ccccn1
InChIInChI=1S/C18H17NO4S/c1-3-22-18(20)17-14(11-24-16-6-4-5-9-19-16)13-10-12(21-2)7-8-15(13)23-17/h4-10H,3,11H2,1-2H3
InChIKeyRXVLZEXXWVDBFY-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.31
Rot. Bonds6

About ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate

ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 844595) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID844595
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Nameethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(OC)cc2c1CSc1ccccn1
InChIInChI=1S/C18H17NO4S/c1-3-22-18(20)17-14(11-24-16-6-4-5-9-19-16)13-10-12(21-2)7-8-15(13)23-17/h4-10H,3,11H2,1-2H3
InChIKeyRXVLZEXXWVDBFY-UHFFFAOYSA-N
XLogP4.31
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 18079432
ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2120241
ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3941105
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
5-methoxy-3-propyl-1-benzofuran-2-carboxylic acid
CID 104708339
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33093664
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 135780549

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 844595) is ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(OC)cc2c1CSc1ccccn1.
What is the InChIKey of ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is RXVLZEXXWVDBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-3-22-18(20)17-14(11-24-16-6-4-5-9-19-16)13-10-12(21-2)7-8-15(13)23-17/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate?
ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 844595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).