[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate

C21H17ClN2O5S — CID 2358548

IUPAC[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1ccccn1
InChIInChI=1S/C21H17ClN2O5S/c1-2-28-21(27)18-14(13-7-3-4-8-15(13)22)12-30-19(18)24-17(25)11-29-20(26)16-9-5-6-10-23-16/h3-10,12H,2,11H2,1H3,(H,24,25)
InChIKeyRBURJKBRSFOHBE-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.44
Rot. Bonds7

About [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate

[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 2358548) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID2358548
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Name[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1ccccn1
InChIInChI=1S/C21H17ClN2O5S/c1-2-28-21(27)18-14(13-7-3-4-8-15(13)22)12-30-19(18)24-17(25)11-29-20(26)16-9-5-6-10-23-16/h3-10,12H,2,11H2,1H3,(H,24,25)
InChIKeyRBURJKBRSFOHBE-UHFFFAOYSA-N
XLogP4.44
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

{[4-Cyclopropyl-3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}methyl 5,6-dichloropyridine-3-carboxylate
CID 2462889
1-{[3-(Ethoxycarbonyl)-5-phenylthiophen-2-yl]carbamoyl}ethyl 2-chloropyridine-3-carboxylate
CID 4026000
[2-[(3-Ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776315
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017486
[2-[[5-(Dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 24978851
[2-[(3-Ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2680607
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776268
Isopropyl 4-(3-methylphenyl)-2-[(2-pyrazinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1225702
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-yl)methyl 2-chloropyridine-3-carboxylate
CID 2119757
{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2098319
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2568416
[2-[(3-Methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2636053

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate (CID 2358548) is [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate is CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1ccccn1.
What is the InChIKey of [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is RBURJKBRSFOHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-2-28-21(27)18-14(13-7-3-4-8-15(13)22)12-30-19(18)24-17(25)11-29-20(26)16-9-5-6-10-23-16/h3-10,12H,2,11H2,1H3,(H,24,25).
What are the key properties of [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate?
[2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 444.90 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 2358548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).