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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide

C36H35ClN4O8S — CID 135640357

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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide (PubChem CID 135640357) has the molecular formula C36H35ClN4O8S and a molecular weight of 719.22 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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide.

Molecular Properties

• Compound Name: 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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide
• PubChem CID: 135640357
• Molecular Formula: C36H35ClN4O8S
• Molecular Weight: 719.22 g/mol
• Exact Mass: 718.19
• IUPAC Name: 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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NC(Cc2ccccc2)c2n[nH]c(=O)[nH]2)c2ccc(SC)cc2)C(=O)C[C@H]1C
• InChI: InChI=1S/C36H35ClN4O8S/c1-18-14-24(42)28(32(44)36(18)33(45)29-25(47-2)17-26(48-3)30(37)31(29)49-36)22(20-10-12-21(50-4)13-11-20)16-27(43)38-23(34-39-35(46)41-40-34)15-19-8-6-5-7-9-19/h5-13,17-18,22-23,44H,14-16H2,1-4H3,(H,38,43)(H2,39,40,41,46)/t18-,22?,23?,36+/m1/s1
• InChIKey: DKBSTBSSKJPASL-DTECBJPXSA-N
• XLogP: 5.50
• TPSA: 172.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.22
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide (CID 135640357) 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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NC(Cc2ccccc2)c2n[nH]c(=O)[nH]2)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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide?

The InChIKey is DKBSTBSSKJPASL-DTECBJPXSA-N. The full InChI is InChI=1S/C36H35ClN4O8S/c1-18-14-24(42)28(32(44)36(18)33(45)29-25(47-2)17-26(48-3)30(37)31(29)49-36)22(20-10-12-21(50-4)13-11-20)16-27(43)38-23(34-39-35(46)41-40-34)15-19-8-6-5-7-9-19/h5-13,17-18,22-23,44H,14-16H2,1-4H3,(H,38,43)(H2,39,40,41,46)/t18-,22?,23?,36+/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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide has a molecular weight of 719.22 g/mol, XLogP of 5.50, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-phenylethyl]propanamide is sourced from PubChem (CID 135640357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).