[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C23H21ClN2O5S — CID 4287162

IUPAC[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2Cl)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-4-30-23(29)19-18(15-9-7-13(2)8-10-15)14(3)32-21(19)26-17(27)12-31-22(28)16-6-5-11-25-20(16)24/h5-11H,4,12H2,1-3H3,(H,26,27)
InChIKeyWTXRDQNHOCYJDE-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.05
Rot. Bonds7

About [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 4287162) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID4287162
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2Cl)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-4-30-23(29)19-18(15-9-7-13(2)8-10-15)14(3)32-21(19)26-17(27)12-31-22(28)16-6-5-11-25-20(16)24/h5-11H,4,12H2,1-3H3,(H,26,27)
InChIKeyWTXRDQNHOCYJDE-UHFFFAOYSA-N
XLogP5.05
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 4287162) is [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2Cl)sc(C)c1-c1ccc(C)cc1.
What is the InChIKey of [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is WTXRDQNHOCYJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-4-30-23(29)19-18(15-9-7-13(2)8-10-15)14(3)32-21(19)26-17(27)12-31-22(28)16-6-5-11-25-20(16)24/h5-11H,4,12H2,1-3H3,(H,26,27).
What are the key properties of [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 472.95 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 4287162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).