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

C23H25N3O3S — CID 112801780

IUPACethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CNC(C)c1cccnc1
InChIInChI=1S/C23H25N3O3S/c1-4-29-23(28)21-19(17-9-7-15(2)8-10-17)14-30-22(21)26-20(27)13-25-16(3)18-6-5-11-24-12-18/h5-12,14,16,25H,4,13H2,1-3H3,(H,26,27)
InChIKeyPTGQSJVBZGXBDX-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.58
Rot. Bonds8

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

ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate (PubChem CID 112801780) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate
PubChem CID112801780
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Nameethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CNC(C)c1cccnc1
InChIInChI=1S/C23H25N3O3S/c1-4-29-23(28)21-19(17-9-7-15(2)8-10-17)14-30-22(21)26-20(27)13-25-16(3)18-6-5-11-24-12-18/h5-12,14,16,25H,4,13H2,1-3H3,(H,26,27)
InChIKeyPTGQSJVBZGXBDX-UHFFFAOYSA-N
XLogP4.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.58
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-phenyl-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate
CID 112801816
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
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 4-(4-methylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241354
ethyl 2-[[2-[3-(hydroxymethyl)anilino]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 112770286
ethyl 2-(furan-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1181756
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate (CID 112801780) is ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CNC(C)c1cccnc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is PTGQSJVBZGXBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-29-23(28)21-19(17-9-7-15(2)8-10-17)14-30-22(21)26-20(27)13-25-16(3)18-6-5-11-24-12-18/h5-12,14,16,25H,4,13H2,1-3H3,(H,26,27).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[[2-(1-pyridin-3-ylethylamino)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 112801780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).