[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C14H12ClNO4S — CID 3292830

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H12ClNO4S/c1-2-19-13-9(4-3-7-16-13)14(18)20-8-10(17)11-5-6-12(15)21-11/h3-7H,2,8H2,1H3
InChIKeyRBTYYVCYANNZJT-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.23
Rot. Bonds6

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 3292830) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID3292830
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H12ClNO4S/c1-2-19-13-9(4-3-7-16-13)14(18)20-8-10(17)11-5-6-12(15)21-11/h3-7H,2,8H2,1H3
InChIKeyRBTYYVCYANNZJT-UHFFFAOYSA-N
XLogP3.23
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 3292830) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is RBTYYVCYANNZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-2-19-13-9(4-3-7-16-13)14(18)20-8-10(17)11-5-6-12(15)21-11/h3-7H,2,8H2,1H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 325.77 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 3292830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).