tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C14H17NO2S — CID 146155871

IUPACtert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESC#Cc1cc2c(s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H17NO2S/c1-5-11-8-10-9-15(7-6-12(10)18-11)13(16)17-14(2,3)4/h1,8H,6-7,9H2,2-4H3
InChIKeyLZZJJONZWVLEDN-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.02
Rot. Bonds

About tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 146155871) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID146155871
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Nametert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESC#Cc1cc2c(s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H17NO2S/c1-5-11-8-10-9-15(7-6-12(10)18-11)13(16)17-14(2,3)4/h1,8H,6-7,9H2,2-4H3
InChIKeyLZZJJONZWVLEDN-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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 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
2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 123594623
tert-butyl 2-fluoro-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556104
tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556107
tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146571009
tert-butyl (4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 148027357
tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 156800966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 146155871) is tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is C#Cc1cc2c(s1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is LZZJJONZWVLEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-5-11-8-10-9-15(7-6-12(10)18-11)13(16)17-14(2,3)4/h1,8H,6-7,9H2,2-4H3.
What are the key properties of tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 146155871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).