[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C13H9Cl2N3O4S — CID 9110529

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2N3O4S/c14-7-1-2-8(15)17-10(7)13(21)22-5-9(19)18-12-6(11(16)20)3-4-23-12/h1-4H,5H2,(H2,16,20)(H,18,19)
InChIKeyPPALJPRXGAFFHO-UHFFFAOYSA-N
MW374.21 g/mol
LogP2.34
Rot. Bonds5

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 9110529) has the molecular formula C13H9Cl2N3O4S and a molecular weight of 374.21 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID9110529
Molecular FormulaC13H9Cl2N3O4S
Molecular Weight374.21 g/mol
Exact Mass372.97
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C13H9Cl2N3O4S/c14-7-1-2-8(15)17-10(7)13(21)22-5-9(19)18-12-6(11(16)20)3-4-23-12/h1-4H,5H2,(H2,16,20)(H,18,19)
InChIKeyPPALJPRXGAFFHO-UHFFFAOYSA-N
XLogP2.34
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2527198
2-(5-Chlorothiophen-2-yl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2365093
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017486
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776268
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9119825
{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2098319
{[5-(Dimethylcarbamoyl)-3-(ethoxycarbonyl)-4-methylthiophen-2-YL]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 24979875
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 4529534
{[3-(Ethoxycarbonyl)-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 16287384
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-YL)methyl 3,6-dichloropyridine-2-carboxylate
CID 25162639
{[2-(Ethoxycarbonyl)-5-(4-fluorophenyl)thiophen-3-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4855670
Methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate
CID 22677271

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 9110529) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is NC(=O)c1ccsc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is PPALJPRXGAFFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O4S/c14-7-1-2-8(15)17-10(7)13(21)22-5-9(19)18-12-6(11(16)20)3-4-23-12/h1-4H,5H2,(H2,16,20)(H,18,19).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 374.21 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 9110529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).