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

C13H19NO3S — CID 141466234

IUPACtert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2scc(CO)c2C1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)17-12(16)14-5-4-11-10(6-14)9(7-15)8-18-11/h8,15H,4-7H2,1-3H3
InChIKeyJVQDUHBHXMEASK-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.53
Rot. Bonds1

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

tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 141466234) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID141466234
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2scc(CO)c2C1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)17-12(16)14-5-4-11-10(6-14)9(7-15)8-18-11/h8,15H,4-7H2,1-3H3
InChIKeyJVQDUHBHXMEASK-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 141466234) is tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2scc(CO)c2C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is JVQDUHBHXMEASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,3)17-12(16)14-5-4-11-10(6-14)9(7-15)8-18-11/h8,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 141466234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).