ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate

C13H14INO2S — CID 163367201

IUPACethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(I)nccc2c1C(C)C
InChIInChI=1S/C13H14INO2S/c1-4-17-13(16)11-9(7(2)3)8-5-6-15-12(14)10(8)18-11/h5-7H,4H2,1-3H3
InChIKeyDPUOWSASIXOFED-UHFFFAOYSA-N
MW375.23 g/mol
LogP4.20
Rot. Bonds3

About ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate

ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate (PubChem CID 163367201) has the molecular formula C13H14INO2S and a molecular weight of 375.23 g/mol. Its IUPAC name is ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate
PubChem CID163367201
Molecular FormulaC13H14INO2S
Molecular Weight375.23 g/mol
Exact Mass374.98
IUPAC Nameethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(I)nccc2c1C(C)C
InChIInChI=1S/C13H14INO2S/c1-4-17-13(16)11-9(7(2)3)8-5-6-15-12(14)10(8)18-11/h5-7H,4H2,1-3H3
InChIKeyDPUOWSASIXOFED-UHFFFAOYSA-N
XLogP4.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate (CID 163367201) is ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate is CCOC(=O)c1sc2c(I)nccc2c1C(C)C.
What is the InChIKey of ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is DPUOWSASIXOFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO2S/c1-4-17-13(16)11-9(7(2)3)8-5-6-15-12(14)10(8)18-11/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate?
ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 375.23 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-iodo-3-propan-2-ylthieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 163367201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).