2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine

C12H5Cl2FN2S — CID 80550933

IUPAC2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine
SMILESFc1c(Cl)nc(-c2csc3ccccc23)nc1Cl
InChIInChI=1S/C12H5Cl2FN2S/c13-10-9(15)11(14)17-12(16-10)7-5-18-8-4-2-1-3-6(7)8/h1-5H
InChIKeyTVVLNHSZIOKHPD-UHFFFAOYSA-N
MW299.16 g/mol
LogP4.80
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine

2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine (PubChem CID 80550933) has the molecular formula C12H5Cl2FN2S and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine
PubChem CID80550933
Molecular FormulaC12H5Cl2FN2S
Molecular Weight299.16 g/mol
Exact Mass297.95
IUPAC Name2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine
SMILESFc1c(Cl)nc(-c2csc3ccccc23)nc1Cl
InChIInChI=1S/C12H5Cl2FN2S/c13-10-9(15)11(14)17-12(16-10)7-5-18-8-4-2-1-3-6(7)8/h1-5H
InChIKeyTVVLNHSZIOKHPD-UHFFFAOYSA-N
XLogP4.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine (CID 80550933) is 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine is Fc1c(Cl)nc(-c2csc3ccccc23)nc1Cl.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine?
The InChIKey is TVVLNHSZIOKHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2FN2S/c13-10-9(15)11(14)17-12(16-10)7-5-18-8-4-2-1-3-6(7)8/h1-5H.
What are the key properties of 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine?
2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine has a molecular weight of 299.16 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine is sourced from PubChem (CID 80550933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).