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

C12H17NO3S — CID 134965945

IUPACtert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccsc2CC1O
InChIInChI=1S/C12H17NO3S/c1-12(2,3)16-11(15)13-7-8-4-5-17-9(8)6-10(13)14/h4-5,10,14H,6-7H2,1-3H3
InChIKeyMJHDODCRMWXASI-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.36
Rot. Bonds

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

tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 134965945) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID134965945
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nametert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccsc2CC1O
InChIInChI=1S/C12H17NO3S/c1-12(2,3)16-11(15)13-7-8-4-5-17-9(8)6-10(13)14/h4-5,10,14H,6-7H2,1-3H3
InChIKeyMJHDODCRMWXASI-UHFFFAOYSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 134965945) is tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2ccsc2CC1O.
What is the InChIKey of tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is MJHDODCRMWXASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,3)16-11(15)13-7-8-4-5-17-9(8)6-10(13)14/h4-5,10,14H,6-7H2,1-3H3.
What are the key properties of tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 134965945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).