2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol

C23H18ClN3O4S — CID 121375323

IUPAC2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol
SMILESCC(N)(c1cc2cc(-c3noc(-c4ccc(-c5ccsc5)c(Cl)c4)n3)ccc2o1)C(O)O
InChIInChI=1S/C23H18ClN3O4S/c1-23(25,22(28)29)19-10-15-8-12(3-5-18(15)30-19)20-26-21(31-27-20)13-2-4-16(17(24)9-13)14-6-7-32-11-14/h2-11,22,28-29H,25H2,1H3
InChIKeyFRAGJVKMCNREDF-UHFFFAOYSA-N
MW467.93 g/mol
LogP5.02
Rot. Bonds5

About 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol

2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol (PubChem CID 121375323) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol.

Molecular Properties

Compound Name2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol
PubChem CID121375323
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Name2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol
SMILESCC(N)(c1cc2cc(-c3noc(-c4ccc(-c5ccsc5)c(Cl)c4)n3)ccc2o1)C(O)O
InChIInChI=1S/C23H18ClN3O4S/c1-23(25,22(28)29)19-10-15-8-12(3-5-18(15)30-19)20-26-21(31-27-20)13-2-4-16(17(24)9-13)14-6-7-32-11-14/h2-11,22,28-29H,25H2,1H3
InChIKeyFRAGJVKMCNREDF-UHFFFAOYSA-N
XLogP5.02
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol?
The IUPAC name of 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol (CID 121375323) is 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol.
What is the SMILES notation for 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol?
The canonical SMILES for 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol is CC(N)(c1cc2cc(-c3noc(-c4ccc(-c5ccsc5)c(Cl)c4)n3)ccc2o1)C(O)O.
What is the InChIKey of 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol?
The InChIKey is FRAGJVKMCNREDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-23(25,22(28)29)19-10-15-8-12(3-5-18(15)30-19)20-26-21(31-27-20)13-2-4-16(17(24)9-13)14-6-7-32-11-14/h2-11,22,28-29H,25H2,1H3.
What are the key properties of 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol?
2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol has a molecular weight of 467.93 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,1-diol is sourced from PubChem (CID 121375323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).