(3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone

C12H6Cl2N2OS — CID 685717

IUPAC(3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone
SMILESO=C(c1sc2ccccc2c1Cl)n1cc(Cl)cn1
InChIInChI=1S/C12H6Cl2N2OS/c13-7-5-15-16(6-7)12(17)11-10(14)8-3-1-2-4-9(8)18-11/h1-6H
InChIKeySHKXJLZNBJXYOE-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.09
Rot. Bonds1

About (3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone

(3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone (PubChem CID 685717) has the molecular formula C12H6Cl2N2OS and a molecular weight of 297.17 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone
PubChem CID685717
Molecular FormulaC12H6Cl2N2OS
Molecular Weight297.17 g/mol
Exact Mass295.96
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone
SMILESO=C(c1sc2ccccc2c1Cl)n1cc(Cl)cn1
InChIInChI=1S/C12H6Cl2N2OS/c13-7-5-15-16(6-7)12(17)11-10(14)8-3-1-2-4-9(8)18-11/h1-6H
InChIKeySHKXJLZNBJXYOE-UHFFFAOYSA-N
XLogP4.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.09
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)-(4-chloropyrazol-1-yl)methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone (CID 685717) is (3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone is O=C(c1sc2ccccc2c1Cl)n1cc(Cl)cn1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone?
The InChIKey is SHKXJLZNBJXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2OS/c13-7-5-15-16(6-7)12(17)11-10(14)8-3-1-2-4-9(8)18-11/h1-6H.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone?
(3-chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone has a molecular weight of 297.17 g/mol, XLogP of 4.09, 1 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)-(4-chloropyrazol-1-yl)methanone is sourced from PubChem (CID 685717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).