[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate

C22H21N3O7S2 — CID 171651861

IUPAC[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)n1
InChIInChI=1S/C22H21N3O7S2/c1-3-31-21(27)15-12-17(14-8-5-4-6-9-14)33-20(15)24-19(26)13-32-22(28)16-10-7-11-18(23-16)25-34(2,29)30/h4-12H,3,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNBEIKCFSUZONDV-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.15
Rot. Bonds9

About [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate

[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate (PubChem CID 171651861) has the molecular formula C22H21N3O7S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate
PubChem CID171651861
Molecular FormulaC22H21N3O7S2
Molecular Weight503.56 g/mol
Exact Mass503.08
IUPAC Name[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)n1
InChIInChI=1S/C22H21N3O7S2/c1-3-31-21(27)15-12-17(14-8-5-4-6-9-14)33-20(15)24-19(26)13-32-22(28)16-10-7-11-18(23-16)25-34(2,29)30/h4-12H,3,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNBEIKCFSUZONDV-UHFFFAOYSA-N
XLogP3.15
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651811
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 174342578
ethyl 2-[[6-[3-(methanesulfonamido)phenyl]pyridine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651568
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 5-phenyl-2-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 35569915
ethyl 5-(2-cyanophenyl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 171651792
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806
ethyl 2-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 78884329
ethyl 2-(naphthalen-2-ylsulfonylamino)-5-phenylthiophene-3-carboxylate
CID 19203351
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate (CID 171651861) is [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(NS(C)(=O)=O)n1.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate?
The InChIKey is NBEIKCFSUZONDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S2/c1-3-31-21(27)15-12-17(14-8-5-4-6-9-14)33-20(15)24-19(26)13-32-22(28)16-10-7-11-18(23-16)25-34(2,29)30/h4-12H,3,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate?
[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-(methanesulfonamido)pyridine-2-carboxylate is sourced from PubChem (CID 171651861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).