2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine

C16H11ClN2S — CID 72682708

IUPAC2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine
SMILESClc1nccc(-c2ccc(C=Cc3ccccc3)s2)n1
InChIInChI=1S/C16H11ClN2S/c17-16-18-11-10-14(19-16)15-9-8-13(20-15)7-6-12-4-2-1-3-5-12/h1-11H
InChIKeyYCNAXHTWLPHCHW-UHFFFAOYSA-N
MW298.80 g/mol
LogP5.03
Rot. Bonds3

About 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine

2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine (PubChem CID 72682708) has the molecular formula C16H11ClN2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine
PubChem CID72682708
Molecular FormulaC16H11ClN2S
Molecular Weight298.80 g/mol
Exact Mass298.03
IUPAC Name2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine
SMILESClc1nccc(-c2ccc(C=Cc3ccccc3)s2)n1
InChIInChI=1S/C16H11ClN2S/c17-16-18-11-10-14(19-16)15-9-8-13(20-15)7-6-12-4-2-1-3-5-12/h1-11H
InChIKeyYCNAXHTWLPHCHW-UHFFFAOYSA-N
XLogP5.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.80
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine?
The IUPAC name of 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine (CID 72682708) is 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine?
The canonical SMILES for 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine is Clc1nccc(-c2ccc(C=Cc3ccccc3)s2)n1.
What is the InChIKey of 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine?
The InChIKey is YCNAXHTWLPHCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2S/c17-16-18-11-10-14(19-16)15-9-8-13(20-15)7-6-12-4-2-1-3-5-12/h1-11H.
What are the key properties of 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine?
2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine has a molecular weight of 298.80 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(2-phenylethenyl)thiophen-2-yl]pyrimidine is sourced from PubChem (CID 72682708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).