ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate

C20H24N2O5S2 — CID 41305484

IUPACethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H24N2O5S2/c1-3-27-20(24)19-16(11-17(28-19)14-7-5-4-6-8-14)21-18(23)12-22(2)15-9-10-29(25,26)13-15/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyAECQWYADVGEEMG-OAHLLOKOSA-N
MW436.56 g/mol
LogP2.65
Rot. Bonds7

About ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 41305484) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID41305484
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Nameethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H24N2O5S2/c1-3-27-20(24)19-16(11-17(28-19)14-7-5-4-6-8-14)21-18(23)12-22(2)15-9-10-29(25,26)13-15/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyAECQWYADVGEEMG-OAHLLOKOSA-N
XLogP2.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 3-acetamido-5-phenylthiophene-2-carboxylate
CID 4114774
Ethyl 2-[[2-(diethylamino)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 1251215
2-[[2-(4-Morpholinyl)-1-oxoethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid methyl ester
CID 1189893
methyl 2-[[2-(N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2467179
ethyl 2-{[(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]amino}benzoate
CID 3237899
ethyl 3-(4-(N,N-bis(2-methoxyethyl)sulfamoyl)benzamido)-5-phenylthiophene-2-carboxylate
CID 4048244
Methyl 3-[{2-[(2-ethylphenyl)amino]-2-oxoethyl}(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 16026570
Ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate
CID 2089420
Methyl 3-{[2-(benzoylamino)acetyl]amino}-2-thiophenecarboxylate
CID 3762766
Ethyl 2-(2-morpholin-4-ylacetylamino)-4-(2-thienyl)thiophene-3-carboxylate
CID 1190260
3-(Cyclopentylcarbamoylmethyl-{2-[(thiophene-2-carbonyl)-amino]-acetyl}-amino)-benzoic acid methyl ester
CID 3211183
Methyl 3-(4-(azepan-1-ylsulfonyl)benzamido)-5-phenylthiophene-2-carboxylate
CID 4571224

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate (CID 41305484) is ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is AECQWYADVGEEMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-3-27-20(24)19-16(11-17(28-19)14-7-5-4-6-8-14)21-18(23)12-22(2)15-9-10-29(25,26)13-15/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,21,23)/t15-/m1/s1.
What are the key properties of ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 41305484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).