2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C13H18FNO2S — CID 123594623

IUPAC2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCc2cc(F)sc2C1
InChIInChI=1S/C13H18FNO2S/c1-4-13(2,3)17-12(16)15-6-5-9-7-11(14)18-10(9)8-15/h7H,4-6,8H2,1-3H3
InChIKeyKLMVIHCFWAZBON-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.57
Rot. Bonds2

About 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 123594623) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID123594623
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCc2cc(F)sc2C1
InChIInChI=1S/C13H18FNO2S/c1-4-13(2,3)17-12(16)15-6-5-9-7-11(14)18-10(9)8-15/h7H,4-6,8H2,1-3H3
InChIKeyKLMVIHCFWAZBON-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
tert-butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 19365864
tert-butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 75487172
tert-butyl 4-(aminomethyl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 146049782
tert-butyl 2-ethynyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 146155871
Ethyl4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate
CID 6456281
tert-butyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)piperidine-1-carboxylate
CID 72149212
1,1-Dimethylethyl 2-fluoro-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
CID 73554390
tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462247
tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556098
tert-butyl 4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556101
tert-butyl 2-fluoro-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556104

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 123594623) is 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCC(C)(C)OC(=O)N1CCc2cc(F)sc2C1.
What is the InChIKey of 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KLMVIHCFWAZBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-4-13(2,3)17-12(16)15-6-5-9-7-11(14)18-10(9)8-15/h7H,4-6,8H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 123594623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).