[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid

C27H22ClN3O6S — CID 66614917

About [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid

[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid (PubChem CID 66614917) has the molecular formula C27H22ClN3O6S and a molecular weight of 552.01 g/mol. Its IUPAC name is [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid
• PubChem CID: 66614917
• Molecular Formula: C27H22ClN3O6S
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.09
• IUPAC Name: [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid
• SMILES: CC1(C)OCC(NC(=O)O)(c2cc3cc(-c4noc(-c5ccc(-c6ccsc6)c(Cl)c5)n4)ccc3o2)CO1
• InChI: InChI=1S/C27H22ClN3O6S/c1-26(2)34-13-27(14-35-26,30-25(32)33)22-11-18-9-15(4-6-21(18)36-22)23-29-24(37-31-23)16-3-5-19(20(28)10-16)17-7-8-38-12-17/h3-12,30H,13-14H2,1-2H3,(H,32,33)
• InChIKey: MAYGJECUECRGAX-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?

The IUPAC name of [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid (CID 66614917) is [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid.

What is the SMILES notation for [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?

The canonical SMILES for [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid is CC1(C)OCC(NC(=O)O)(c2cc3cc(-c4noc(-c5ccc(-c6ccsc6)c(Cl)c5)n4)ccc3o2)CO1.

What is the InChIKey of [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?

The InChIKey is MAYGJECUECRGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O6S/c1-26(2)34-13-27(14-35-26,30-25(32)33)22-11-18-9-15(4-6-21(18)36-22)23-29-24(37-31-23)16-3-5-19(20(28)10-16)17-7-8-38-12-17/h3-12,30H,13-14H2,1-2H3,(H,32,33).

What are the key properties of [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid?

[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid has a molecular weight of 552.01 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid is sourced from PubChem (CID 66614917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).