ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate

C20H21ClN2O4S — CID 978362

IUPACethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1C1CCN2CC1
InChIInChI=1S/C20H21ClN2O4S/c1-2-26-20(25)17-16-12-7-9-23(10-8-12)19(16)28-18(17)22-15(24)11-27-14-5-3-13(21)4-6-14/h3-6,12H,2,7-11H2,1H3,(H,22,24)
InChIKeyWQGKLJCFLHVUOA-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.29
Rot. Bonds6

About ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate

ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate (PubChem CID 978362) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
PubChem CID978362
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Nameethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1C1CCN2CC1
InChIInChI=1S/C20H21ClN2O4S/c1-2-26-20(25)17-16-12-7-9-23(10-8-12)19(16)28-18(17)22-15(24)11-27-14-5-3-13(21)4-6-14/h3-6,12H,2,7-11H2,1H3,(H,22,24)
InChIKeyWQGKLJCFLHVUOA-UHFFFAOYSA-N
XLogP4.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate with MolForge

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Related Compounds

Methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4640583
Ethyl 2-{[2-(4-chloro-3-methylphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15991120
Methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4190114
Methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4230544
Methyl 6-ethyl-2-(2-phenoxyacetamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride
CID 24891892
2-[[2-(4-Chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 4181224
Methyl 2-(2-(4-chlorophenoxy)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 1219699
ethyl 2-[2-(4-chlorophenoxy)acetamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 986272
Ethyl 2-{[(4-chloro-3-methylphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 2789293
Ethyl 2-{[(4-chlorophenoxy)acetyl]amino}-4-phenyl-3-thiophenecarboxylate
CID 2851994
2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7258592
2-{[(4-Chlorophenoxy)acetyl]amino}-4-ethyl-5-methylthiophene-3-carboxamide
CID 1137511

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate (CID 978362) is ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1C1CCN2CC1.
What is the InChIKey of ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
The InChIKey is WQGKLJCFLHVUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-2-26-20(25)17-16-12-7-9-23(10-8-12)19(16)28-18(17)22-15(24)11-27-14-5-3-13(21)4-6-14/h3-6,12H,2,7-11H2,1H3,(H,22,24).
What are the key properties of ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate has a molecular weight of 420.92 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 978362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).