methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate

C18H15ClN2O4S — CID 25261660

IUPACmethyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cccc(Cl)c2c1NC(=O)CCSc1ccccn1
InChIInChI=1S/C18H15ClN2O4S/c1-24-18(23)17-16(15-11(19)5-4-6-12(15)25-17)21-13(22)8-10-26-14-7-2-3-9-20-14/h2-7,9H,8,10H2,1H3,(H,21,22)
InChIKeyJGAQUIRVUFAAKA-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.39
Rot. Bonds6

About methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate

methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate (PubChem CID 25261660) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
PubChem CID25261660
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Namemethyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cccc(Cl)c2c1NC(=O)CCSc1ccccn1
InChIInChI=1S/C18H15ClN2O4S/c1-24-18(23)17-16(15-11(19)5-4-6-12(15)25-17)21-13(22)8-10-26-14-7-2-3-9-20-14/h2-7,9H,8,10H2,1H3,(H,21,22)
InChIKeyJGAQUIRVUFAAKA-UHFFFAOYSA-N
XLogP4.39
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate (CID 25261660) is methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate is COC(=O)c1oc2cccc(Cl)c2c1NC(=O)CCSc1ccccn1.
What is the InChIKey of methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
The InChIKey is JGAQUIRVUFAAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-24-18(23)17-16(15-11(19)5-4-6-12(15)25-17)21-13(22)8-10-26-14-7-2-3-9-20-14/h2-7,9H,8,10H2,1H3,(H,21,22).
What are the key properties of methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate?
methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate has a molecular weight of 390.85 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(3-pyridin-2-ylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 25261660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).