[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C21H22N2O9S — CID 4519897

IUPAC[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)C2COc3ccccc3O2)sc(C(N)=O)c1C
InChIInChI=1S/C21H22N2O9S/c1-11-16(21(27)29-8-7-28-2)19(33-17(11)18(22)25)23-15(24)10-31-20(26)14-9-30-12-5-3-4-6-13(12)32-14/h3-6,14H,7-10H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyILZOULCGVZPDPQ-UHFFFAOYSA-N
MW478.48 g/mol
LogP1.28
Rot. Bonds9

About [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 4519897) has the molecular formula C21H22N2O9S and a molecular weight of 478.48 g/mol. Its IUPAC name is [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID4519897
Molecular FormulaC21H22N2O9S
Molecular Weight478.48 g/mol
Exact Mass478.10
IUPAC Name[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)C2COc3ccccc3O2)sc(C(N)=O)c1C
InChIInChI=1S/C21H22N2O9S/c1-11-16(21(27)29-8-7-28-2)19(33-17(11)18(22)25)23-15(24)10-31-20(26)14-9-30-12-5-3-4-6-13(12)32-14/h3-6,14H,7-10H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyILZOULCGVZPDPQ-UHFFFAOYSA-N
XLogP1.28
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656
[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4009555
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 24524160
2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 3901588
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2612686
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2614581
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40854227
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861

Frequently Asked Questions

What is the IUPAC name of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 4519897) is [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is COCCOC(=O)c1c(NC(=O)COC(=O)C2COc3ccccc3O2)sc(C(N)=O)c1C.
What is the InChIKey of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is ILZOULCGVZPDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O9S/c1-11-16(21(27)29-8-7-28-2)19(33-17(11)18(22)25)23-15(24)10-31-20(26)14-9-30-12-5-3-4-6-13(12)32-14/h3-6,14H,7-10H2,1-2H3,(H2,22,25)(H,23,24).
What are the key properties of [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 478.48 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 4519897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).