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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide

C36H34ClN3O7S2 — CID 135640047

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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide (PubChem CID 135640047) has the molecular formula C36H34ClN3O7S2 and a molecular weight of 720.27 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]-3-(4-methylsulfanylphenyl)-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide
• PubChem CID: 135640047
• Molecular Formula: C36H34ClN3O7S2
• Molecular Weight: 720.27 g/mol
• Exact Mass: 719.15
• 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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCc2csc(-c3cccnc3)n2)c2ccc(SC)cc2)C(=O)C[C@H]1C
• InChI: InChI=1S/C36H34ClN3O7S2/c1-19-14-25(41)29(33(43)36(19)34(44)30-26(45-2)16-27(46-3)31(37)32(30)47-36)24(20-7-9-23(48-4)10-8-20)15-28(42)39-13-11-22-18-49-35(40-22)21-6-5-12-38-17-21/h5-10,12,16-19,24,43H,11,13-15H2,1-4H3,(H,39,42)/t19-,24?,36+/m1/s1
• InChIKey: QJHFOVNFSPKDFM-PHJHLJKNSA-N
• XLogP: 6.87
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.27
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide (CID 135640047) 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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCc2csc(-c3cccnc3)n2)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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide?

The InChIKey is QJHFOVNFSPKDFM-PHJHLJKNSA-N. The full InChI is InChI=1S/C36H34ClN3O7S2/c1-19-14-25(41)29(33(43)36(19)34(44)30-26(45-2)16-27(46-3)31(37)32(30)47-36)24(20-7-9-23(48-4)10-8-20)15-28(42)39-13-11-22-18-49-35(40-22)21-6-5-12-38-17-21/h5-10,12,16-19,24,43H,11,13-15H2,1-4H3,(H,39,42)/t19-,24?,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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide has a molecular weight of 720.27 g/mol, XLogP of 6.87, 11 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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 135640047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).