(5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate

C14H8ClNO2S — CID 2800273

IUPAC(5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1
InChIInChI=1S/C14H8ClNO2S/c15-10-6-11(8-16-7-10)18-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-8H
InChIKeyMNUHXGJUYTWVLU-UHFFFAOYSA-N
MW289.74 g/mol
LogP4.17
Rot. Bonds2

About (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate

(5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate (PubChem CID 2800273) has the molecular formula C14H8ClNO2S and a molecular weight of 289.74 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate
PubChem CID2800273
Molecular FormulaC14H8ClNO2S
Molecular Weight289.74 g/mol
Exact Mass289.00
IUPAC Name(5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate
SMILESO=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1
InChIInChI=1S/C14H8ClNO2S/c15-10-6-11(8-16-7-10)18-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-8H
InChIKeyMNUHXGJUYTWVLU-UHFFFAOYSA-N
XLogP4.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate?
The IUPAC name of (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate (CID 2800273) is (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate?
The canonical SMILES for (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate is O=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1.
What is the InChIKey of (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate?
The InChIKey is MNUHXGJUYTWVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2S/c15-10-6-11(8-16-7-10)18-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-8H.
What are the key properties of (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate?
(5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate has a molecular weight of 289.74 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2800273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).