3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide

C37H37ClN4O8S — CID 135640137

IUPAC3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOCc1nc(C(NC(=O)CC(C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)c2ccccc2)n[nH]1
InChIInChI=1S/C37H37ClN4O8S/c1-19-15-24(43)29(34(45)37(19)35(46)30-25(48-3)17-26(49-4)31(38)33(30)50-37)23(20-11-13-22(51-5)14-12-20)16-28(44)40-32(21-9-7-6-8-10-21)36-39-27(18-47-2)41-42-36/h6-14,17,19,23,32,45H,15-16,18H2,1-5H3,(H,40,44)(H,39,41,42)/t19-,23?,32?,37+/m1/s1
InChIKeyPHAIIFGYNUACNG-CKZGNDPYSA-N
MW733.24 g/mol
LogP6.16
Rot. Bonds12

About 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide

3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 135640137) has the molecular formula C37H37ClN4O8S and a molecular weight of 733.24 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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide
PubChem CID135640137
Molecular FormulaC37H37ClN4O8S
Molecular Weight733.24 g/mol
Exact Mass732.20
IUPAC Name3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOCc1nc(C(NC(=O)CC(C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)c2ccccc2)n[nH]1
InChIInChI=1S/C37H37ClN4O8S/c1-19-15-24(43)29(34(45)37(19)35(46)30-25(48-3)17-26(49-4)31(38)33(30)50-37)23(20-11-13-22(51-5)14-12-20)16-28(44)40-32(21-9-7-6-8-10-21)36-39-27(18-47-2)41-42-36/h6-14,17,19,23,32,45H,15-16,18H2,1-5H3,(H,40,44)(H,39,41,42)/t19-,23?,32?,37+/m1/s1
InChIKeyPHAIIFGYNUACNG-CKZGNDPYSA-N
XLogP6.16
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.24
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide (CID 135640137) is 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide is COCc1nc(C(NC(=O)CC(C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)c2ccccc2)n[nH]1.
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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide?
The InChIKey is PHAIIFGYNUACNG-CKZGNDPYSA-N. The full InChI is InChI=1S/C37H37ClN4O8S/c1-19-15-24(43)29(34(45)37(19)35(46)30-25(48-3)17-26(49-4)31(38)33(30)50-37)23(20-11-13-22(51-5)14-12-20)16-28(44)40-32(21-9-7-6-8-10-21)36-39-27(18-47-2)41-42-36/h6-14,17,19,23,32,45H,15-16,18H2,1-5H3,(H,40,44)(H,39,41,42)/t19-,23?,32?,37+/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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide?
3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 733.24 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 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]-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 135640137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).