tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C17H26N2O2S — CID 86635667

IUPACtert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(CN3CCCC3)cc2C1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19-9-6-15-13(11-19)10-14(22-15)12-18-7-4-5-8-18/h10H,4-9,11-12H2,1-3H3
InChIKeyRJGOMLJFNDTLFZ-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 86635667) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID86635667
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(CN3CCCC3)cc2C1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19-9-6-15-13(11-19)10-14(22-15)12-18-7-4-5-8-18/h10H,4-9,11-12H2,1-3H3
InChIKeyRJGOMLJFNDTLFZ-UHFFFAOYSA-N
XLogP3.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 86635667) is tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(CN3CCCC3)cc2C1.
What is the InChIKey of tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is RJGOMLJFNDTLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19-9-6-15-13(11-19)10-14(22-15)12-18-7-4-5-8-18/h10H,4-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 322.47 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 86635667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).