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

C23H18ClN3O4S — CID 46199990

IUPAC2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESNC(CO)(CO)c1cc2cc(-c3noc(-c4ccc(-c5ccsc5)c(Cl)c4)n3)ccc2o1
InChIInChI=1S/C23H18ClN3O4S/c24-18-8-14(1-3-17(18)15-5-6-32-10-15)22-26-21(27-31-22)13-2-4-19-16(7-13)9-20(30-19)23(25,11-28)12-29/h1-10,28-29H,11-12,25H2
InChIKeyWBPVCLGWJAUETH-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.67
Rot. Bonds6

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

2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (PubChem CID 46199990) 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-1,3-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-1,3-diol
PubChem CID46199990
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-1,3-diol
SMILESNC(CO)(CO)c1cc2cc(-c3noc(-c4ccc(-c5ccsc5)c(Cl)c4)n3)ccc2o1
InChIInChI=1S/C23H18ClN3O4S/c24-18-8-14(1-3-17(18)15-5-6-32-10-15)22-26-21(27-31-22)13-2-4-19-16(7-13)9-20(30-19)23(25,11-28)12-29/h1-10,28-29H,11-12,25H2
InChIKeyWBPVCLGWJAUETH-UHFFFAOYSA-N
XLogP4.67
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-1,3-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-1,3-diol (CID 46199990) is 2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-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-1,3-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-1,3-diol is NC(CO)(CO)c1cc2cc(-c3noc(-c4ccc(-c5ccsc5)c(Cl)c4)n3)ccc2o1.
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-1,3-diol?
The InChIKey is WBPVCLGWJAUETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c24-18-8-14(1-3-17(18)15-5-6-32-10-15)22-26-21(27-31-22)13-2-4-19-16(7-13)9-20(30-19)23(25,11-28)12-29/h1-10,28-29H,11-12,25H2.
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-1,3-diol?
2-amino-2-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol has a molecular weight of 467.93 g/mol, XLogP of 4.67, 6 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-1,3-diol is sourced from PubChem (CID 46199990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).