[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C14H10Cl3NO3S — CID 7626257

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)s1
InChIInChI=1S/C14H10Cl3NO3S/c1-6-3-8(7(2)22-6)10(19)5-21-14(20)13-12(17)11(16)9(15)4-18-13/h3-4H,5H2,1-2H3
InChIKeyHXWASNWKUQBPPJ-UHFFFAOYSA-N
MW378.66 g/mol
LogP4.76
Rot. Bonds4

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7626257) has the molecular formula C14H10Cl3NO3S and a molecular weight of 378.66 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7626257
Molecular FormulaC14H10Cl3NO3S
Molecular Weight378.66 g/mol
Exact Mass376.94
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)s1
InChIInChI=1S/C14H10Cl3NO3S/c1-6-3-8(7(2)22-6)10(19)5-21-14(20)13-12(17)11(16)9(15)4-18-13/h3-4H,5H2,1-2H3
InChIKeyHXWASNWKUQBPPJ-UHFFFAOYSA-N
XLogP4.76
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.66
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 7626257) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is HXWASNWKUQBPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO3S/c1-6-3-8(7(2)22-6)10(19)5-21-14(20)13-12(17)11(16)9(15)4-18-13/h3-4H,5H2,1-2H3.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 378.66 g/mol, XLogP of 4.76, 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] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7626257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).