2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate

C13H19NO3S — CID 63685601

IUPAC2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
SMILESCCCOCCOC(=O)C1NCCc2sccc21
InChIInChI=1S/C13H19NO3S/c1-2-6-16-7-8-17-13(15)12-10-4-9-18-11(10)3-5-14-12/h4,9,12,14H,2-3,5-8H2,1H3
InChIKeyDCXRVINZLLBSGU-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.90
Rot. Bonds6

About 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate

2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate (PubChem CID 63685601) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
PubChem CID63685601
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate
SMILESCCCOCCOC(=O)C1NCCc2sccc21
InChIInChI=1S/C13H19NO3S/c1-2-6-16-7-8-17-13(15)12-10-4-9-18-11(10)3-5-14-12/h4,9,12,14H,2-3,5-8H2,1H3
InChIKeyDCXRVINZLLBSGU-UHFFFAOYSA-N
XLogP1.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate (CID 63685601) is 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate is CCCOCCOC(=O)C1NCCc2sccc21.
What is the InChIKey of 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is DCXRVINZLLBSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-6-16-7-8-17-13(15)12-10-4-9-18-11(10)3-5-14-12/h4,9,12,14H,2-3,5-8H2,1H3.
What are the key properties of 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate?
2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 63685601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).