4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one

C8H5ClN2OS — CID 136769697

IUPAC4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(Cl)s2)nc[nH]1
InChIInChI=1S/C8H5ClN2OS/c9-7-2-1-6(13-7)5-3-8(12)11-4-10-5/h1-4H,(H,10,11,12)
InChIKeyMOVUBVKSYPEJMR-UHFFFAOYSA-N
MW212.66 g/mol
LogP2.15
Rot. Bonds1

About 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one

4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one (PubChem CID 136769697) has the molecular formula C8H5ClN2OS and a molecular weight of 212.66 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one
PubChem CID136769697
Molecular FormulaC8H5ClN2OS
Molecular Weight212.66 g/mol
Exact Mass211.98
IUPAC Name4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(Cl)s2)nc[nH]1
InChIInChI=1S/C8H5ClN2OS/c9-7-2-1-6(13-7)5-3-8(12)11-4-10-5/h1-4H,(H,10,11,12)
InChIKeyMOVUBVKSYPEJMR-UHFFFAOYSA-N
XLogP2.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one (CID 136769697) is 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one is O=c1cc(-c2ccc(Cl)s2)nc[nH]1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one?
The InChIKey is MOVUBVKSYPEJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2OS/c9-7-2-1-6(13-7)5-3-8(12)11-4-10-5/h1-4H,(H,10,11,12).
What are the key properties of 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one?
4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one has a molecular weight of 212.66 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136769697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).