N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide

C26H22N2O5S — CID 46303344

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide
SMILESCOc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIInChI=1S/C26H22N2O5S/c1-14-16(3)34-26(20(14)13-27)28-25(30)15(2)32-24-22(29)19-7-5-6-8-21(19)33-23(24)17-9-11-18(31-4)12-10-17/h5-12,15H,1-4H3,(H,28,30)
InChIKeyOXQAXBOWASHEDB-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.42
Rot. Bonds6

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide (PubChem CID 46303344) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide
PubChem CID46303344
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide
SMILESCOc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIInChI=1S/C26H22N2O5S/c1-14-16(3)34-26(20(14)13-27)28-25(30)15(2)32-24-22(29)19-7-5-6-8-21(19)33-23(24)17-9-11-18(31-4)12-10-17/h5-12,15H,1-4H3,(H,28,30)
InChIKeyOXQAXBOWASHEDB-UHFFFAOYSA-N
XLogP5.42
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(2-phenylethyl)propanamide
CID 46303341
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide
CID 46303338
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 1246228
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 46303348
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
methyl 2-[2-(4-oxo-2-phenylchromen-3-yl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46303022
2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide
CID 46303351
methyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetate
CID 2240973
2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)butanamide
CID 46303370
ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate
CID 57338478
N-cyclohexyl-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanamide
CID 46303054
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate
CID 46303097

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide (CID 46303344) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide is COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)Nc2sc(C)c(C)c2C#N)cc1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide?
The InChIKey is OXQAXBOWASHEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-14-16(3)34-26(20(14)13-27)28-25(30)15(2)32-24-22(29)19-7-5-6-8-21(19)33-23(24)17-9-11-18(31-4)12-10-17/h5-12,15H,1-4H3,(H,28,30).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide has a molecular weight of 474.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide is sourced from PubChem (CID 46303344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).