ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C17H23NO4S — CID 70125768

IUPACditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCC(C)(C)OC(=O)c1csc2c1=CCN(C(=O)OC(C)(C)C)C=2
InChIInChI=1S/C17H23NO4S/c1-16(2,3)21-14(19)12-10-23-13-9-18(8-7-11(12)13)15(20)22-17(4,5)6/h7,9-10H,8H2,1-6H3
InChIKeyOBLXWIJHXMTJFO-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.47
Rot. Bonds1

About ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate

ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 70125768) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID70125768
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCC(C)(C)OC(=O)c1csc2c1=CCN(C(=O)OC(C)(C)C)C=2
InChIInChI=1S/C17H23NO4S/c1-16(2,3)21-14(19)12-10-23-13-9-18(8-7-11(12)13)15(20)22-17(4,5)6/h7,9-10H,8H2,1-6H3
InChIKeyOBLXWIJHXMTJFO-UHFFFAOYSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 70125768) is ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CC(C)(C)OC(=O)c1csc2c1=CCN(C(=O)OC(C)(C)C)C=2.
What is the InChIKey of ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is OBLXWIJHXMTJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-16(2,3)21-14(19)12-10-23-13-9-18(8-7-11(12)13)15(20)22-17(4,5)6/h7,9-10H,8H2,1-6H3.
What are the key properties of ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 337.44 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 70125768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).