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

C32H36ClN5O8S — CID 163086061

IUPAC3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOCn1ncnc1NCCNC(=O)CC(C1=C(O)C2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C(C)CC1=O)c1ccc(SC)cc1
InChIInChI=1S/C32H36ClN5O8S/c1-17-12-21(39)25(29(41)32(17)30(42)26-22(44-3)14-23(45-4)27(33)28(26)46-32)20(18-6-8-19(47-5)9-7-18)13-24(40)34-10-11-35-31-36-15-37-38(31)16-43-2/h6-9,14-15,17,20,41H,10-13,16H2,1-5H3,(H,34,40)(H,35,36,37)
InChIKeyWIZRSYRUSFVYJZ-UHFFFAOYSA-N
MW686.19 g/mol
LogP4.41
Rot. Bonds13

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

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 163086061) has the molecular formula C32H36ClN5O8S and a molecular weight of 686.19 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)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide
PubChem CID163086061
Molecular FormulaC32H36ClN5O8S
Molecular Weight686.19 g/mol
Exact Mass685.20
IUPAC Name3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOCn1ncnc1NCCNC(=O)CC(C1=C(O)C2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C(C)CC1=O)c1ccc(SC)cc1
InChIInChI=1S/C32H36ClN5O8S/c1-17-12-21(39)25(29(41)32(17)30(42)26-22(44-3)14-23(45-4)27(33)28(26)46-32)20(18-6-8-19(47-5)9-7-18)13-24(40)34-10-11-35-31-36-15-37-38(31)16-43-2/h6-9,14-15,17,20,41H,10-13,16H2,1-5H3,(H,34,40)(H,35,36,37)
InChIKeyWIZRSYRUSFVYJZ-UHFFFAOYSA-N
XLogP4.41
TPSA163.13 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.19
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-((1-methyl-1H-1,2,4-triazol-5-yl)amino)ethyl)propa
CID 132352038
N-(2-acetamidoethyl)-3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-3-(4-(methylthio)phenyl)propanamide
CID 135640009
3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-N-((3-isopropyl-1,2,4-oxadiazol-5-yl)methyl)-3-(4-(methylthio)phenyl)propanamide
CID 135640046
N-(2-((3-bromo-1-(methoxymethyl)-1H-1,2,4-triazol-5-yl)amino)ethyl)-3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-3-(4-(methylthio)
CID 135640118
3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-N-((5-(methoxymethyl)-1H-1,2,4-triazol-3-yl)(phenyl)methyl)-3-(4-(methylthio)phenyl)p
CID 135640137
3-[(2S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[2]en]-3'-yl]-N-[2-(1H-imidazol-1-yl)ethyl]-3-[4-(methylsulfanyl)phenyl]propanamide
CID 135640236
3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-N-(2-((1-methyl-1H-1,2,4-triazol-5-yl)amino)ethyl)-3-(4-(methylthio)phenyl)propanamid
CID 135640272
3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-3-(4-(methylthio)phenyl)-N-(2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl)propanamide
CID 135640278
3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-N-((5-(methoxymethyl)-1H-1,2,4-triazol-3-yl)(4-methoxyphenyl)methyl)-3-(4-(methylthio
CID 135640285
3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-N-(1-(3-(methoxymethyl)-1H-1,2,4-triazol-5-yl)-2-phenylethyl)-3-(4-(methylthio)phenyl
CID 135640289
3-((1'S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[benzofuran-2,1'-cyclohex[2]en]-3'-yl)-3-(4-(methylthio)phenyl)-N-(1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-2-phenylethyl
CID 135640357
N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[2]en]-3'-yl)-3-[4-(methylsulfanyl)phenyl]propanamide
CID 135640643

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)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)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)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide (CID 163086061) is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)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)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)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)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide is COCn1ncnc1NCCNC(=O)CC(C1=C(O)C2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C(C)CC1=O)c1ccc(SC)cc1.
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)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide?
The InChIKey is WIZRSYRUSFVYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O8S/c1-17-12-21(39)25(29(41)32(17)30(42)26-22(44-3)14-23(45-4)27(33)28(26)46-32)20(18-6-8-19(47-5)9-7-18)13-24(40)34-10-11-35-31-36-15-37-38(31)16-43-2/h6-9,14-15,17,20,41H,10-13,16H2,1-5H3,(H,34,40)(H,35,36,37).
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)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide?
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 686.19 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 13 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)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 163086061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).