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

C28H30ClNO7S2 — CID 162899070

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

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide (PubChem CID 162899070) has the molecular formula C28H30ClNO7S2 and a molecular weight of 592.14 g/mol. Its IUPAC name is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide.

Molecular Properties

• Compound Name: 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
• PubChem CID: 162899070
• Molecular Formula: C28H30ClNO7S2
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.12
• IUPAC Name: 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCCS)c2ccc(SC)cc2)C(=O)CC1C
• InChI: InChI=1S/C28H30ClNO7S2/c1-14-11-18(31)22(17(12-21(32)30-9-10-38)15-5-7-16(39-4)8-6-15)26(33)28(14)27(34)23-19(35-2)13-20(36-3)24(29)25(23)37-28/h5-8,13-14,17,33,38H,9-12H2,1-4H3,(H,30,32)
• InChIKey: JKVJBZGUMCAVOR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 111.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide (CID 162899070) is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide.

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

The canonical SMILES for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCCS)c2ccc(SC)cc2)C(=O)CC1C.

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

The InChIKey is JKVJBZGUMCAVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO7S2/c1-14-11-18(31)22(17(12-21(32)30-9-10-38)15-5-7-16(39-4)8-6-15)26(33)28(14)27(34)23-19(35-2)13-20(36-3)24(29)25(23)37-28/h5-8,13-14,17,33,38H,9-12H2,1-4H3,(H,30,32).

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

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide has a molecular weight of 592.14 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 162899070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).