(E)-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

C23H28N2O5S — CID 52905492

IUPAC(E)-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
SMILESCOc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nc(C)c(C)s1)C(=O)OC2
InChIInChI=1S/C23H28N2O5S/c1-12(8-10-18(26)25-23-24-14(3)15(4)31-23)7-9-16-20(28-5)13(2)17-11-30-22(27)19(17)21(16)29-6/h7H,8-11H2,1-6H3,(H,24,25,26)/b12-7+
InChIKeyMVWKIEITVGCDOT-KPKJPENVSA-N
MW444.55 g/mol
LogP4.66
Rot. Bonds8

About (E)-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

(E)-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 (PubChem CID 52905492) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (E)-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.

Molecular Properties

Compound Name(E)-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
PubChem CID52905492
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(E)-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
SMILESCOc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nc(C)c(C)s1)C(=O)OC2
InChIInChI=1S/C23H28N2O5S/c1-12(8-10-18(26)25-23-24-14(3)15(4)31-23)7-9-16-20(28-5)13(2)17-11-30-22(27)19(17)21(16)29-6/h7H,8-11H2,1-6H3,(H,24,25,26)/b12-7+
InChIKeyMVWKIEITVGCDOT-KPKJPENVSA-N
XLogP4.66
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-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 with MolForge

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Related Compounds

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
6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide
CID 71963757
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 71826283
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 75356731
(E)-N-cyclooctyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905490
(E)-N-cycloheptyl-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905506
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[(4S)-2,2-dimethyloxan-4-yl]-4-methylhex-4-enamide
CID 97425373
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
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 71963780
(E)-N-(4-chlorophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 162648640

Frequently Asked Questions

What is the IUPAC name of (E)-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?
The IUPAC name of (E)-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 52905492) is (E)-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.
What is the SMILES notation for (E)-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?
The canonical SMILES for (E)-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 is COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nc(C)c(C)s1)C(=O)OC2.
What is the InChIKey of (E)-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?
The InChIKey is MVWKIEITVGCDOT-KPKJPENVSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-12(8-10-18(26)25-23-24-14(3)15(4)31-23)7-9-16-20(28-5)13(2)17-11-30-22(27)19(17)21(16)29-6/h7H,8-11H2,1-6H3,(H,24,25,26)/b12-7+.
What are the key properties of (E)-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?
(E)-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 has a molecular weight of 444.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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 is sourced from PubChem (CID 52905492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).