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

C38H39ClN4O9S — CID 135640285

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

3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 135640285) has the molecular formula C38H39ClN4O9S and a molecular weight of 763.27 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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)propanamide
• PubChem CID: 135640285
• Molecular Formula: C38H39ClN4O9S
• Molecular Weight: 763.27 g/mol
• Exact Mass: 762.21
• 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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)propanamide
• SMILES: COCc1nc(C(NC(=O)CC(C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)c2ccc(OC)cc2)n[nH]1
• InChI: InChI=1S/C38H39ClN4O9S/c1-19-15-25(44)30(35(46)38(19)36(47)31-26(50-4)17-27(51-5)32(39)34(31)52-38)24(20-9-13-23(53-6)14-10-20)16-29(45)41-33(21-7-11-22(49-3)12-8-21)37-40-28(18-48-2)42-43-37/h7-14,17,19,24,33,46H,15-16,18H2,1-6H3,(H,41,45)(H,40,42,43)/t19-,24?,33?,38+/m1/s1
• InChIKey: BLVYLASRDKYYBZ-UIIHLDRUSA-N
• XLogP: 6.17
• TPSA: 171.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.27
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)propanamide (CID 135640285) is 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)propanamide is COCc1nc(C(NC(=O)CC(C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)c2ccc(OC)cc2)n[nH]1.

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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)propanamide?

The InChIKey is BLVYLASRDKYYBZ-UIIHLDRUSA-N. The full InChI is InChI=1S/C38H39ClN4O9S/c1-19-15-25(44)30(35(46)38(19)36(47)31-26(50-4)17-27(51-5)32(39)34(31)52-38)24(20-9-13-23(53-6)14-10-20)16-29(45)41-33(21-7-11-22(49-3)12-8-21)37-40-28(18-48-2)42-43-37/h7-14,17,19,24,33,46H,15-16,18H2,1-6H3,(H,41,45)(H,40,42,43)/t19-,24?,33?,38+/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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)propanamide?

3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 763.27 g/mol, XLogP of 6.17, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 135640285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).