[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C13H10ClN3O4S — CID 2527198

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C13H10ClN3O4S/c14-10-7(2-1-4-16-10)13(20)21-6-9(18)17-12-8(11(15)19)3-5-22-12/h1-5H,6H2,(H2,15,19)(H,17,18)
InChIKeyGQVIJNBCHWFWRK-UHFFFAOYSA-N
MW339.76 g/mol
LogP1.69
Rot. Bonds5

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2527198) has the molecular formula C13H10ClN3O4S and a molecular weight of 339.76 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2527198
Molecular FormulaC13H10ClN3O4S
Molecular Weight339.76 g/mol
Exact Mass339.01
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C13H10ClN3O4S/c14-10-7(2-1-4-16-10)13(20)21-6-9(18)17-12-8(11(15)19)3-5-22-12/h1-5H,6H2,(H2,15,19)(H,17,18)
InChIKeyGQVIJNBCHWFWRK-UHFFFAOYSA-N
XLogP1.69
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2527198) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is NC(=O)c1ccsc1NC(=O)COC(=O)c1cccnc1Cl.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is GQVIJNBCHWFWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4S/c14-10-7(2-1-4-16-10)13(20)21-6-9(18)17-12-8(11(15)19)3-5-22-12/h1-5H,6H2,(H2,15,19)(H,17,18).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 339.76 g/mol, XLogP of 1.69, 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] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2527198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).