[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

C24H20N4O5S — CID 55522222

IUPAC[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(-n2cccn2)nc1
InChIInChI=1S/C24H20N4O5S/c1-2-32-24(31)21-18(16-7-4-3-5-8-16)15-34-22(21)27-20(29)14-33-23(30)17-9-10-19(25-13-17)28-12-6-11-26-28/h3-13,15H,2,14H2,1H3,(H,27,29)
InChIKeyVHQURRSXMHBVAZ-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.97
Rot. Bonds8

About [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (PubChem CID 55522222) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
PubChem CID55522222
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(-n2cccn2)nc1
InChIInChI=1S/C24H20N4O5S/c1-2-32-24(31)21-18(16-7-4-3-5-8-16)15-34-22(21)27-20(29)14-33-23(30)17-9-10-19(25-13-17)28-12-6-11-26-28/h3-13,15H,2,14H2,1H3,(H,27,29)
InChIKeyVHQURRSXMHBVAZ-UHFFFAOYSA-N
XLogP3.97
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55522132
ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18275006
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
2-O-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508578
ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23848884
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 46480324
ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272
ethyl 2-[[2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 135963813
ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23825496
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate (CID 55522222) is [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(-n2cccn2)nc1.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
The InChIKey is VHQURRSXMHBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-2-32-24(31)21-18(16-7-4-3-5-8-16)15-34-22(21)27-20(29)14-33-23(30)17-9-10-19(25-13-17)28-12-6-11-26-28/h3-13,15H,2,14H2,1H3,(H,27,29).
What are the key properties of [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate?
[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 55522222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).