3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide

C32H34ClN3O8S — CID 135640046

IUPAC3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCc2nc(C(C)C)no2)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C32H34ClN3O8S/c1-15(2)31-35-24(44-36-31)14-34-23(38)12-19(17-7-9-18(45-6)10-8-17)25-20(37)11-16(3)32(29(25)39)30(40)26-21(41-4)13-22(42-5)27(33)28(26)43-32/h7-10,13,15-16,19,39H,11-12,14H2,1-6H3,(H,34,38)/t16-,19?,32+/m1/s1
InChIKeyZHYOIJZQECNQDK-UBOAEFFUSA-N
MW656.16 g/mol
LogP5.81
Rot. Bonds10

About 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide

3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide (PubChem CID 135640046) has the molecular formula C32H34ClN3O8S and a molecular weight of 656.16 g/mol. Its IUPAC name is 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
PubChem CID135640046
Molecular FormulaC32H34ClN3O8S
Molecular Weight656.16 g/mol
Exact Mass655.18
IUPAC Name3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCc2nc(C(C)C)no2)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C32H34ClN3O8S/c1-15(2)31-35-24(44-36-31)14-34-23(38)12-19(17-7-9-18(45-6)10-8-17)25-20(37)11-16(3)32(29(25)39)30(40)26-21(41-4)13-22(42-5)27(33)28(26)43-32/h7-10,13,15-16,19,39H,11-12,14H2,1-6H3,(H,34,38)/t16-,19?,32+/m1/s1
InChIKeyZHYOIJZQECNQDK-UBOAEFFUSA-N
XLogP5.81
TPSA150.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.16
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
The IUPAC name of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide (CID 135640046) is 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCc2nc(C(C)C)no2)c2ccc(SC)cc2)C(=O)C[C@H]1C.
What is the InChIKey of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
The InChIKey is ZHYOIJZQECNQDK-UBOAEFFUSA-N. The full InChI is InChI=1S/C32H34ClN3O8S/c1-15(2)31-35-24(44-36-31)14-34-23(38)12-19(17-7-9-18(45-6)10-8-17)25-20(37)11-16(3)32(29(25)39)30(40)26-21(41-4)13-22(42-5)27(33)28(26)43-32/h7-10,13,15-16,19,39H,11-12,14H2,1-6H3,(H,34,38)/t16-,19?,32+/m1/s1.
What are the key properties of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide?
3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide has a molecular weight of 656.16 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide is sourced from PubChem (CID 135640046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).