ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate

C14H13F2NO2S — CID 155385650

IUPACethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)F)s2)cnc1C
InChIInChI=1S/C14H13F2NO2S/c1-3-19-14(18)10-6-9(7-17-8(10)2)11-4-5-12(20-11)13(15)16/h4-7,13H,3H2,1-2H3
InChIKeyPSHWRGUUFFGWQN-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.23
Rot. Bonds4

About ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate

ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate (PubChem CID 155385650) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate
PubChem CID155385650
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Nameethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)F)s2)cnc1C
InChIInChI=1S/C14H13F2NO2S/c1-3-19-14(18)10-6-9(7-17-8(10)2)11-4-5-12(20-11)13(15)16/h4-7,13H,3H2,1-2H3
InChIKeyPSHWRGUUFFGWQN-UHFFFAOYSA-N
XLogP4.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate (CID 155385650) is ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C(F)F)s2)cnc1C.
What is the InChIKey of ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is PSHWRGUUFFGWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-3-19-14(18)10-6-9(7-17-8(10)2)11-4-5-12(20-11)13(15)16/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(difluoromethyl)thiophen-2-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 155385650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).