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

C13H19NO2S — CID 123180770

IUPACtert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCc1csc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19NO2S/c1-9-8-17-11-7-14(6-5-10(9)11)12(15)16-13(2,3)4/h8H,5-7H2,1-4H3
InChIKeyNMKNFHOUWVFHCK-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.35
Rot. Bonds

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

tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 123180770) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID123180770
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCc1csc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19NO2S/c1-9-8-17-11-7-14(6-5-10(9)11)12(15)16-13(2,3)4/h8H,5-7H2,1-4H3
InChIKeyNMKNFHOUWVFHCK-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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 3-bromo-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 44630658
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
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
2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 123594623
tert-butyl 2-amino-4-fluoro-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 145202063
tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146571009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 123180770) is tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is Cc1csc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is NMKNFHOUWVFHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-8-17-11-7-14(6-5-10(9)11)12(15)16-13(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 123180770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).