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

C13H19NO2S — CID 18377356

IUPACtert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCc1cc2c(s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19NO2S/c1-9-7-10-8-14(6-5-11(10)17-9)12(15)16-13(2,3)4/h7H,5-6,8H2,1-4H3
InChIKeyWMKIJUGTZNCUGS-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.35
Rot. Bonds

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

tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 18377356) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID18377356
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nametert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCc1cc2c(s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19NO2S/c1-9-7-10-8-14(6-5-11(10)17-9)12(15)16-13(2,3)4/h7H,5-6,8H2,1-4H3
InChIKeyWMKIJUGTZNCUGS-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 18377356) is tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is Cc1cc2c(s1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is WMKIJUGTZNCUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-7-10-8-14(6-5-11(10)17-9)12(15)16-13(2,3)4/h7H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-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 2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 18377356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).