methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate

C13H11ClN2O3S — CID 22677271

IUPACmethyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccsc2)cc(NC(C)=O)c1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-7(17)15-10-5-9(8-3-4-20-6-8)16-12(11(10)14)13(18)19-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyKSWIBTIKGXYAMT-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.21
Rot. Bonds3

About methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate

methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate (PubChem CID 22677271) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate
PubChem CID22677271
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Namemethyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccsc2)cc(NC(C)=O)c1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-7(17)15-10-5-9(8-3-4-20-6-8)16-12(11(10)14)13(18)19-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyKSWIBTIKGXYAMT-UHFFFAOYSA-N
XLogP3.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate?
The IUPAC name of methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate (CID 22677271) is methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate is COC(=O)c1nc(-c2ccsc2)cc(NC(C)=O)c1Cl.
What is the InChIKey of methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate?
The InChIKey is KSWIBTIKGXYAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-7(17)15-10-5-9(8-3-4-20-6-8)16-12(11(10)14)13(18)19-2/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate?
methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-3-chloro-6-thiophen-3-ylpyridine-2-carboxylate is sourced from PubChem (CID 22677271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).