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

C13H17NO3S — CID 11845085

IUPACtert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(C=O)cc2C1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-5-4-11-9(7-14)6-10(8-15)18-11/h6,8H,4-5,7H2,1-3H3
InChIKeyLEONLAFPFCQRNM-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.85
Rot. Bonds1

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

tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 11845085) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID11845085
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nametert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(C=O)cc2C1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-5-4-11-9(7-14)6-10(8-15)18-11/h6,8H,4-5,7H2,1-3H3
InChIKeyLEONLAFPFCQRNM-UHFFFAOYSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 11845085) is tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(C=O)cc2C1.
What is the InChIKey of tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is LEONLAFPFCQRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-5-4-11-9(7-14)6-10(8-15)18-11/h6,8H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 11845085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).