6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide

C26H31NO5S — CID 163088529

IUPAC6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide
SMILESCOc1c(C)c2c(c(OC)c1CC=C(C)CCC(=O)NCCSc1ccccc1)C(=O)OC2
InChIInChI=1S/C26H31NO5S/c1-17(11-13-22(28)27-14-15-33-19-8-6-5-7-9-19)10-12-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h5-10H,11-16H2,1-4H3,(H,27,28)
InChIKeyFERNKIFYLSPOMU-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.86
Rot. Bonds11

About 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide

6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide (PubChem CID 163088529) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide.

Molecular Properties

Compound Name6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide
PubChem CID163088529
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Name6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide
SMILESCOc1c(C)c2c(c(OC)c1CC=C(C)CCC(=O)NCCSc1ccccc1)C(=O)OC2
InChIInChI=1S/C26H31NO5S/c1-17(11-13-22(28)27-14-15-33-19-8-6-5-7-9-19)10-12-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h5-10H,11-16H2,1-4H3,(H,27,28)
InChIKeyFERNKIFYLSPOMU-UHFFFAOYSA-N
XLogP4.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[2-(2-methoxyphenyl)ethyl]-4-methylhex-4-enamide
CID 71963767
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-naphthalen-1-ylhex-4-enamide
CID 71963768
4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
CID 139590660
methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate
CID 52905493
(E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905506
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylhex-4-enamide
CID 71963745
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(2,2-dimethyloxan-4-yl)-4-methylhex-4-enamide
CID 71825855
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 89424085

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide?
The IUPAC name of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide (CID 163088529) is 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide.
What is the SMILES notation for 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide?
The canonical SMILES for 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide is COc1c(C)c2c(c(OC)c1CC=C(C)CCC(=O)NCCSc1ccccc1)C(=O)OC2.
What is the InChIKey of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide?
The InChIKey is FERNKIFYLSPOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-17(11-13-22(28)27-14-15-33-19-8-6-5-7-9-19)10-12-20-24(30-3)18(2)21-16-32-26(29)23(21)25(20)31-4/h5-10H,11-16H2,1-4H3,(H,27,28).
What are the key properties of 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide?
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide has a molecular weight of 469.60 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-phenylsulfanylethyl)hex-4-enamide is sourced from PubChem (CID 163088529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).