ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate

C16H14F2N2O2S — CID 167676131

IUPACethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccnc3ccsc23)c1C(C)(F)F
InChIInChI=1S/C16H14F2N2O2S/c1-3-22-15(21)10-5-8-20(14(10)16(2,17)18)12-4-7-19-11-6-9-23-13(11)12/h4-9H,3H2,1-2H3
InChIKeyUVJXKJBZUIWBHB-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.38
Rot. Bonds4

About ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate

ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate (PubChem CID 167676131) has the molecular formula C16H14F2N2O2S and a molecular weight of 336.36 g/mol. Its IUPAC name is ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate
PubChem CID167676131
Molecular FormulaC16H14F2N2O2S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC Nameethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccnc3ccsc23)c1C(C)(F)F
InChIInChI=1S/C16H14F2N2O2S/c1-3-22-15(21)10-5-8-20(14(10)16(2,17)18)12-4-7-19-11-6-9-23-13(11)12/h4-9H,3H2,1-2H3
InChIKeyUVJXKJBZUIWBHB-UHFFFAOYSA-N
XLogP4.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-thieno[3,2-b]pyridin-7-ylacetate
CID 67338527
ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate
CID 162661401
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285563
7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[3,2-b]pyridine
CID 133431582
ethyl 7-hydroxypyrrolo[2,3-b]pyridine-4-carboxylate
CID 152705884
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
ethane;7-ethylthieno[3,2-b]pyridine
CID 143768576
ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 17414187
ethyl 1-[3-(oxomethylidene)-1,2-dihydrobenzo[de]isoquinolin-6-yl]-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 176536859
ethyl 2-(difluoromethyl)-1-ethylpyrrole-3-carboxylate
CID 126843952
ethyl 1-thieno[2,3-c]pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610416

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate (CID 167676131) is ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate is CCOC(=O)c1ccn(-c2ccnc3ccsc23)c1C(C)(F)F.
What is the InChIKey of ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate?
The InChIKey is UVJXKJBZUIWBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2S/c1-3-22-15(21)10-5-8-20(14(10)16(2,17)18)12-4-7-19-11-6-9-23-13(11)12/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate?
ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate has a molecular weight of 336.36 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-difluoroethyl)-1-thieno[3,2-b]pyridin-7-ylpyrrole-3-carboxylate is sourced from PubChem (CID 167676131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).