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

C29H30ClN5O7S — CID 135640643

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCc2nc(N)n[nH]2)c2ccc(SC)cc2)C(=O)CC1C
InChIInChI=1S/C29H30ClN5O7S/c1-13-9-17(36)22(26(38)29(13)27(39)23-18(40-2)11-19(41-3)24(30)25(23)42-29)16(14-5-7-15(43-4)8-6-14)10-21(37)32-12-20-33-28(31)35-34-20/h5-8,11,13,16,38H,9-10,12H2,1-4H3,(H,32,37)(H3,31,33,34,35)
InChIKeyLIHMBUWFOCQSDL-UHFFFAOYSA-N
MW628.11 g/mol
LogP4.00
Rot. Bonds9

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

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 135640643) has the molecular formula C29H30ClN5O7S and a molecular weight of 628.11 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide
PubChem CID135640643
Molecular FormulaC29H30ClN5O7S
Molecular Weight628.11 g/mol
Exact Mass627.16
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCc2nc(N)n[nH]2)c2ccc(SC)cc2)C(=O)CC1C
InChIInChI=1S/C29H30ClN5O7S/c1-13-9-17(36)22(26(38)29(13)27(39)23-18(40-2)11-19(41-3)24(30)25(23)42-29)16(14-5-7-15(43-4)8-6-14)10-21(37)32-12-20-33-28(31)35-34-20/h5-8,11,13,16,38H,9-10,12H2,1-4H3,(H,32,37)(H3,31,33,34,35)
InChIKeyLIHMBUWFOCQSDL-UHFFFAOYSA-N
XLogP4.00
TPSA178.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.11
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide (CID 135640643) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCc2nc(N)n[nH]2)c2ccc(SC)cc2)C(=O)CC1C.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide?
The InChIKey is LIHMBUWFOCQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O7S/c1-13-9-17(36)22(26(38)29(13)27(39)23-18(40-2)11-19(41-3)24(30)25(23)42-29)16(14-5-7-15(43-4)8-6-14)10-21(37)32-12-20-33-28(31)35-34-20/h5-8,11,13,16,38H,9-10,12H2,1-4H3,(H,32,37)(H3,31,33,34,35).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 628.11 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 135640643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).