[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C14H11Cl2NO3S — CID 7626373

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c(C)s1
InChIInChI=1S/C14H11Cl2NO3S/c1-7-5-9(8(2)21-7)11(18)6-20-14(19)13-10(15)3-4-12(16)17-13/h3-5H,6H2,1-2H3
InChIKeyOFBDNKSLHIKKEC-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.11
Rot. Bonds4

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 7626373) has the molecular formula C14H11Cl2NO3S and a molecular weight of 344.22 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID7626373
Molecular FormulaC14H11Cl2NO3S
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c(C)s1
InChIInChI=1S/C14H11Cl2NO3S/c1-7-5-9(8(2)21-7)11(18)6-20-14(19)13-10(15)3-4-12(16)17-13/h3-5H,6H2,1-2H3
InChIKeyOFBDNKSLHIKKEC-UHFFFAOYSA-N
XLogP4.11
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 7626373) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is OFBDNKSLHIKKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3S/c1-7-5-9(8(2)21-7)11(18)6-20-14(19)13-10(15)3-4-12(16)17-13/h3-5H,6H2,1-2H3.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 7626373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).