[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C13H11ClN2O3S — CID 2586435

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H11ClN2O3S/c1-8-4-5-20-12(8)13(18)19-7-11(17)16-10-3-2-9(14)6-15-10/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyXBTXYMGNSCBVMG-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.90
Rot. Bonds4

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2586435) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2586435
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H11ClN2O3S/c1-8-4-5-20-12(8)13(18)19-7-11(17)16-10-3-2-9(14)6-15-10/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyXBTXYMGNSCBVMG-UHFFFAOYSA-N
XLogP2.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2586435) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is XBTXYMGNSCBVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-8-4-5-20-12(8)13(18)19-7-11(17)16-10-3-2-9(14)6-15-10/h2-6H,7H2,1H3,(H,15,16,17).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2586435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).