ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate

C22H23N3O3S — CID 112801816

IUPACethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CNC(C)c1cccnc1
InChIInChI=1S/C22H23N3O3S/c1-3-28-22(27)20-18(16-8-5-4-6-9-16)14-29-21(20)25-19(26)13-24-15(2)17-10-7-11-23-12-17/h4-12,14-15,24H,3,13H2,1-2H3,(H,25,26)
InChIKeyJGGRNTUMBWEJKP-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.28
Rot. Bonds8

About ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate (PubChem CID 112801816) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate
PubChem CID112801816
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nameethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CNC(C)c1cccnc1
InChIInChI=1S/C22H23N3O3S/c1-3-28-22(27)20-18(16-8-5-4-6-9-16)14-29-21(20)25-19(26)13-24-15(2)17-10-7-11-23-12-17/h4-12,14-15,24H,3,13H2,1-2H3,(H,25,26)
InChIKeyJGGRNTUMBWEJKP-UHFFFAOYSA-N
XLogP4.28
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate
CID 112801780
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
ethyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetate
CID 81405022
ethyl 2-[[2-(ethylamino)acetyl]amino]-4-pyridin-4-ylthiophene-3-carboxylate
CID 142837418
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819
ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 2-[[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3882744
[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
CID 7987122

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate (CID 112801816) is ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CNC(C)c1cccnc1.
What is the InChIKey of ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is JGGRNTUMBWEJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-28-22(27)20-18(16-8-5-4-6-9-16)14-29-21(20)25-19(26)13-24-15(2)17-10-7-11-23-12-17/h4-12,14-15,24H,3,13H2,1-2H3,(H,25,26).
What are the key properties of ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 112801816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).