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

C31H29ClN2O9S — CID 135640583

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

3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 135640583) has the molecular formula C31H29ClN2O9S and a molecular weight of 641.10 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• PubChem CID: 135640583
• Molecular Formula: C31H29ClN2O9S
• Molecular Weight: 641.10 g/mol
• Exact Mass: 640.13
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCc2csc(C)n2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C
• InChI: InChI=1S/C31H29ClN2O9S/c1-14-7-19(35)25(29(37)31(14)30(38)26-22(39-3)10-23(40-4)27(32)28(26)43-31)18(16-5-6-20-21(8-16)42-13-41-20)9-24(36)33-11-17-12-44-15(2)34-17/h5-6,8,10,12,14,18,37H,7,9,11,13H2,1-4H3,(H,33,36)/t14-,18?,31+/m1/s1
• InChIKey: KZGJLBCRTKIQLD-BYJCFNLZSA-N
• XLogP: 5.08
• TPSA: 142.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.10
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide (CID 135640583) is 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCc2csc(C)n2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide?

The InChIKey is KZGJLBCRTKIQLD-BYJCFNLZSA-N. The full InChI is InChI=1S/C31H29ClN2O9S/c1-14-7-19(35)25(29(37)31(14)30(38)26-22(39-3)10-23(40-4)27(32)28(26)43-31)18(16-5-6-20-21(8-16)42-13-41-20)9-24(36)33-11-17-12-44-15(2)34-17/h5-6,8,10,12,14,18,37H,7,9,11,13H2,1-4H3,(H,33,36)/t14-,18?,31+/m1/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide?

3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 641.10 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 135640583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).