3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

C20H16ClN3O4S — CID 40956842

About 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 40956842) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• PubChem CID: 40956842
• Molecular Formula: C20H16ClN3O4S
• Molecular Weight: 429.89 g/mol
• Exact Mass: 429.06
• IUPAC Name: 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• SMILES: COc1cccc2cc(-c3nnc(NC(=O)CCSc4ccc(Cl)cc4)o3)oc12
• InChI: InChI=1S/C20H16ClN3O4S/c1-26-15-4-2-3-12-11-16(27-18(12)15)19-23-24-20(28-19)22-17(25)9-10-29-14-7-5-13(21)6-8-14/h2-8,11H,9-10H2,1H3,(H,22,24,25)
• InChIKey: NRPLOVROLMKGHH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.89
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide (CID 40956842) is 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide is COc1cccc2cc(-c3nnc(NC(=O)CCSc4ccc(Cl)cc4)o3)oc12.

What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide?

The InChIKey is NRPLOVROLMKGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-26-15-4-2-3-12-11-16(27-18(12)15)19-23-24-20(28-19)22-17(25)9-10-29-14-7-5-13(21)6-8-14/h2-8,11H,9-10H2,1H3,(H,22,24,25).

What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide?

3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 429.89 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfanyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 40956842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).