5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide

C23H23NO4S — CID 100780007

IUPAC5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2(C)COC(c3cccs3)OC2)c2ccccc12
InChIInChI=1S/C23H23NO4S/c1-3-12-26-19-11-10-18(16-7-4-5-8-17(16)19)24-22(25)23(2)14-27-21(28-15-23)20-9-6-13-29-20/h3-11,13,21H,1,12,14-15H2,2H3,(H,24,25)
InChIKeyOCQGWWGQFUVXSY-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.16
Rot. Bonds6

About 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide

5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide (PubChem CID 100780007) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide
PubChem CID100780007
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2(C)COC(c3cccs3)OC2)c2ccccc12
InChIInChI=1S/C23H23NO4S/c1-3-12-26-19-11-10-18(16-7-4-5-8-17(16)19)24-22(25)23(2)14-27-21(28-15-23)20-9-6-13-29-20/h3-11,13,21H,1,12,14-15H2,2H3,(H,24,25)
InChIKeyOCQGWWGQFUVXSY-UHFFFAOYSA-N
XLogP5.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide
CID 100779046
5-methyl-N-[4-(2-methylpropoxy)naphthalen-1-yl]-2-oxo-1,3-dioxane-5-carboxamide
CID 100778906
2-(4-chlorophenyl)-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dihydroindene-2-carboxamide
CID 100781562
2-(4-methoxyphenyl)-5-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-1,3-dioxane-5-carboxamide
CID 100779297
N-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 100779916
3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide
CID 100784097
1-methoxy-4-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide
CID 100757809
N-[4-(2-methylpropoxy)naphthalen-1-yl]-1-phenylcyclopentane-1-carboxamide
CID 100719168
N-(4-ethoxynaphthalen-1-yl)-1-propoxycyclohexane-1-carboxamide
CID 100767338
methyl 2-prop-2-enoxynaphthalene-1-carboxylate
CID 118875774
N-(2,4-dimethoxyphenyl)-2-(furan-2-yl)-5-methyl-1,3-dioxane-5-carboxamide
CID 100779347
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide
CID 19233564

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide?
The IUPAC name of 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide (CID 100780007) is 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide?
The canonical SMILES for 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide is C=CCOc1ccc(NC(=O)C2(C)COC(c3cccs3)OC2)c2ccccc12.
What is the InChIKey of 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide?
The InChIKey is OCQGWWGQFUVXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-3-12-26-19-11-10-18(16-7-4-5-8-17(16)19)24-22(25)23(2)14-27-21(28-15-23)20-9-6-13-29-20/h3-11,13,21H,1,12,14-15H2,2H3,(H,24,25).
What are the key properties of 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide?
5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-prop-2-enoxynaphthalen-1-yl)-2-thiophen-2-yl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 100780007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).