(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate

C15H10ClNO2S — CID 24529791

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate
SMILESO=C(OCc1sc2ccccc2c1Cl)c1ccccn1
InChIInChI=1S/C15H10ClNO2S/c16-14-10-5-1-2-7-12(10)20-13(14)9-19-15(18)11-6-3-4-8-17-11/h1-8H,9H2
InChIKeyKPQFUHLCPWXOAU-UHFFFAOYSA-N
MW303.77 g/mol
LogP4.31
Rot. Bonds3

About (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate

(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate (PubChem CID 24529791) has the molecular formula C15H10ClNO2S and a molecular weight of 303.77 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate
PubChem CID24529791
Molecular FormulaC15H10ClNO2S
Molecular Weight303.77 g/mol
Exact Mass303.01
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate
SMILESO=C(OCc1sc2ccccc2c1Cl)c1ccccn1
InChIInChI=1S/C15H10ClNO2S/c16-14-10-5-1-2-7-12(10)20-13(14)9-19-15(18)11-6-3-4-8-17-11/h1-8H,9H2
InChIKeyKPQFUHLCPWXOAU-UHFFFAOYSA-N
XLogP4.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate (CID 24529791) is (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate is O=C(OCc1sc2ccccc2c1Cl)c1ccccn1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate?
The InChIKey is KPQFUHLCPWXOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2S/c16-14-10-5-1-2-7-12(10)20-13(14)9-19-15(18)11-6-3-4-8-17-11/h1-8H,9H2.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate?
(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate has a molecular weight of 303.77 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate is sourced from PubChem (CID 24529791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).