6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide

C14H10ClNO3S — CID 117177899

IUPAC6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(COc2cccnc2)c2ccc(Cl)cc21
InChIInChI=1S/C14H10ClNO3S/c15-11-3-4-13-10(9-20(17,18)14(13)6-11)8-19-12-2-1-5-16-7-12/h1-7,9H,8H2
InChIKeyKJAVZEQAMBRRGV-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.94
Rot. Bonds3

About 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide

6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117177899) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117177899
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(COc2cccnc2)c2ccc(Cl)cc21
InChIInChI=1S/C14H10ClNO3S/c15-11-3-4-13-10(9-20(17,18)14(13)6-11)8-19-12-2-1-5-16-7-12/h1-7,9H,8H2
InChIKeyKJAVZEQAMBRRGV-UHFFFAOYSA-N
XLogP2.94
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide (CID 117177899) is 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide is O=S1(=O)C=C(COc2cccnc2)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is KJAVZEQAMBRRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c15-11-3-4-13-10(9-20(17,18)14(13)6-11)8-19-12-2-1-5-16-7-12/h1-7,9H,8H2.
What are the key properties of 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide?
6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 307.76 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117177899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).