methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate

C17H13ClN2O4S — CID 73347674

IUPACmethyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cccc(Cl)c2c1NC(=O)CSc1ccccn1
InChIInChI=1S/C17H13ClN2O4S/c1-23-17(22)16-15(14-10(18)5-4-6-11(14)24-16)20-12(21)9-25-13-7-2-3-8-19-13/h2-8H,9H2,1H3,(H,20,21)
InChIKeyXERHSCVXWJBYHN-UHFFFAOYSA-N
MW376.82 g/mol
LogP4.00
Rot. Bonds5

About methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate

methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate (PubChem CID 73347674) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate
PubChem CID73347674
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Namemethyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cccc(Cl)c2c1NC(=O)CSc1ccccn1
InChIInChI=1S/C17H13ClN2O4S/c1-23-17(22)16-15(14-10(18)5-4-6-11(14)24-16)20-12(21)9-25-13-7-2-3-8-19-13/h2-8H,9H2,1H3,(H,20,21)
InChIKeyXERHSCVXWJBYHN-UHFFFAOYSA-N
XLogP4.00
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate (CID 73347674) is methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate is COC(=O)c1oc2cccc(Cl)c2c1NC(=O)CSc1ccccn1.
What is the InChIKey of methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate?
The InChIKey is XERHSCVXWJBYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-23-17(22)16-15(14-10(18)5-4-6-11(14)24-16)20-12(21)9-25-13-7-2-3-8-19-13/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate?
methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate has a molecular weight of 376.82 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 73347674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).