thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate

C11H8ClNO2S — CID 2375156

IUPACthiophen-2-ylmethyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1cccs1)c1cccnc1Cl
InChIInChI=1S/C11H8ClNO2S/c12-10-9(4-1-5-13-10)11(14)15-7-8-3-2-6-16-8/h1-6H,7H2
InChIKeyHPVBGROHTVEBEB-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.15
Rot. Bonds3

About thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate

thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate (PubChem CID 2375156) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2-chloropyridine-3-carboxylate
PubChem CID2375156
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Namethiophen-2-ylmethyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1cccs1)c1cccnc1Cl
InChIInChI=1S/C11H8ClNO2S/c12-10-9(4-1-5-13-10)11(14)15-7-8-3-2-6-16-8/h1-6H,7H2
InChIKeyHPVBGROHTVEBEB-UHFFFAOYSA-N
XLogP3.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate (CID 2375156) is thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate is O=C(OCc1cccs1)c1cccnc1Cl.
What is the InChIKey of thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate?
The InChIKey is HPVBGROHTVEBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-10-9(4-1-5-13-10)11(14)15-7-8-3-2-6-16-8/h1-6H,7H2.
What are the key properties of thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate?
thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate has a molecular weight of 253.71 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2375156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).