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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide

C31H34ClN5O7S — CID 135640272

IUPAC3-[(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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCNc2ncnn2C)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C31H34ClN5O7S/c1-16-12-20(38)24(28(40)31(16)29(41)25-21(42-3)14-22(43-4)26(32)27(25)44-31)19(17-6-8-18(45-5)9-7-17)13-23(39)33-10-11-34-30-35-15-36-37(30)2/h6-9,14-16,19,40H,10-13H2,1-5H3,(H,33,39)(H,34,35,36)/t16-,19?,31+/m1/s1
InChIKeyQLFGESWKPXCALK-AVRNFOCNSA-N
MW656.16 g/mol
LogP4.34
Rot. Bonds11

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-methyl-1,2,4-triazol-3-yl)amino]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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide (PubChem CID 135640272) has the molecular formula C31H34ClN5O7S and a molecular weight of 656.16 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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name3-[(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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide
PubChem CID135640272
Molecular FormulaC31H34ClN5O7S
Molecular Weight656.16 g/mol
Exact Mass655.19
IUPAC Name3-[(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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCNc2ncnn2C)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C31H34ClN5O7S/c1-16-12-20(38)24(28(40)31(16)29(41)25-21(42-3)14-22(43-4)26(32)27(25)44-31)19(17-6-8-18(45-5)9-7-17)13-23(39)33-10-11-34-30-35-15-36-37(30)2/h6-9,14-16,19,40H,10-13H2,1-5H3,(H,33,39)(H,34,35,36)/t16-,19?,31+/m1/s1
InChIKeyQLFGESWKPXCALK-AVRNFOCNSA-N
XLogP4.34
TPSA153.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.16
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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-methyl-1,2,4-triazol-3-yl)amino]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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide (CID 135640272) 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-methyl-1,2,4-triazol-3-yl)amino]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-methyl-1,2,4-triazol-3-yl)amino]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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCNc2ncnn2C)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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide?
The InChIKey is QLFGESWKPXCALK-AVRNFOCNSA-N. The full InChI is InChI=1S/C31H34ClN5O7S/c1-16-12-20(38)24(28(40)31(16)29(41)25-21(42-3)14-22(43-4)26(32)27(25)44-31)19(17-6-8-18(45-5)9-7-17)13-23(39)33-10-11-34-30-35-15-36-37(30)2/h6-9,14-16,19,40H,10-13H2,1-5H3,(H,33,39)(H,34,35,36)/t16-,19?,31+/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-methyl-1,2,4-triazol-3-yl)amino]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-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide has a molecular weight of 656.16 g/mol, XLogP of 4.34, 11 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]-3-(4-methylsulfanylphenyl)-N-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]propanamide is sourced from PubChem (CID 135640272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).