4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine

C13H9ClN2S — CID 81147667

IUPAC4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine
SMILESCc1cnc(Cl)nc1-c1cccc2ccsc12
InChIInChI=1S/C13H9ClN2S/c1-8-7-15-13(14)16-11(8)10-4-2-3-9-5-6-17-12(9)10/h2-7H,1H3
InChIKeyDEDBYNREMWCGHW-UHFFFAOYSA-N
MW260.75 g/mol
LogP4.32
Rot. Bonds1

About 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine

4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine (PubChem CID 81147667) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine.

Molecular Properties

Compound Name4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine
PubChem CID81147667
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine
SMILESCc1cnc(Cl)nc1-c1cccc2ccsc12
InChIInChI=1S/C13H9ClN2S/c1-8-7-15-13(14)16-11(8)10-4-2-3-9-5-6-17-12(9)10/h2-7H,1H3
InChIKeyDEDBYNREMWCGHW-UHFFFAOYSA-N
XLogP4.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine?
The IUPAC name of 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine (CID 81147667) is 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine.
What is the SMILES notation for 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine?
The canonical SMILES for 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine is Cc1cnc(Cl)nc1-c1cccc2ccsc12.
What is the InChIKey of 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine?
The InChIKey is DEDBYNREMWCGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c1-8-7-15-13(14)16-11(8)10-4-2-3-9-5-6-17-12(9)10/h2-7H,1H3.
What are the key properties of 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine?
4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine has a molecular weight of 260.75 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-yl)-2-chloro-5-methylpyrimidine is sourced from PubChem (CID 81147667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).