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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

C36H35ClN4O7S — CID 135640278

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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NC(Cc2ccccc2)c2ncn[nH]2)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C36H35ClN4O7S/c1-19-14-25(42)29(33(44)36(19)34(45)30-26(46-2)17-27(47-3)31(37)32(30)48-36)23(21-10-12-22(49-4)13-11-21)16-28(43)40-24(35-38-18-39-41-35)15-20-8-6-5-7-9-20/h5-13,17-19,23-24,44H,14-16H2,1-4H3,(H,40,43)(H,38,39,41)/t19-,23?,24?,36+/m1/s1
InChIKeyHDXQIMKALGFFIK-BNBTWMQVSA-N
MW703.22 g/mol
LogP6.21
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-phenyl-1-(1H-1,2,4-triazol-5-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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 135640278) has the molecular formula C36H35ClN4O7S and a molecular weight of 703.22 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-phenyl-1-(1H-1,2,4-triazol-5-yl)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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID135640278
Molecular FormulaC36H35ClN4O7S
Molecular Weight703.22 g/mol
Exact Mass702.19
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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NC(Cc2ccccc2)c2ncn[nH]2)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C36H35ClN4O7S/c1-19-14-25(42)29(33(44)36(19)34(45)30-26(46-2)17-27(47-3)31(37)32(30)48-36)23(21-10-12-22(49-4)13-11-21)16-28(43)40-24(35-38-18-39-41-35)15-20-8-6-5-7-9-20/h5-13,17-19,23-24,44H,14-16H2,1-4H3,(H,40,43)(H,38,39,41)/t19-,23?,24?,36+/m1/s1
InChIKeyHDXQIMKALGFFIK-BNBTWMQVSA-N
XLogP6.21
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.22
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide with MolForge

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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-phenyl-1-(1H-1,2,4-triazol-5-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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 135640278) 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-phenyl-1-(1H-1,2,4-triazol-5-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-phenyl-1-(1H-1,2,4-triazol-5-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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NC(Cc2ccccc2)c2ncn[nH]2)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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is HDXQIMKALGFFIK-BNBTWMQVSA-N. The full InChI is InChI=1S/C36H35ClN4O7S/c1-19-14-25(42)29(33(44)36(19)34(45)30-26(46-2)17-27(47-3)31(37)32(30)48-36)23(21-10-12-22(49-4)13-11-21)16-28(43)40-24(35-38-18-39-41-35)15-20-8-6-5-7-9-20/h5-13,17-19,23-24,44H,14-16H2,1-4H3,(H,40,43)(H,38,39,41)/t19-,23?,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-phenyl-1-(1H-1,2,4-triazol-5-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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 703.22 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 135640278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).