4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one

C13H10N2OS — CID 136769657

IUPAC4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cccc3ccsc23)cc(=O)[nH]1
InChIInChI=1S/C13H10N2OS/c1-8-14-11(7-12(16)15-8)10-4-2-3-9-5-6-17-13(9)10/h2-7H,1H3,(H,14,15,16)
InChIKeyOHPPXTDXBDGQRL-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.96
Rot. Bonds1

About 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one

4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one (PubChem CID 136769657) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one
PubChem CID136769657
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cccc3ccsc23)cc(=O)[nH]1
InChIInChI=1S/C13H10N2OS/c1-8-14-11(7-12(16)15-8)10-4-2-3-9-5-6-17-13(9)10/h2-7H,1H3,(H,14,15,16)
InChIKeyOHPPXTDXBDGQRL-UHFFFAOYSA-N
XLogP2.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one (CID 136769657) is 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cccc3ccsc23)cc(=O)[nH]1.
What is the InChIKey of 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is OHPPXTDXBDGQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-8-14-11(7-12(16)15-8)10-4-2-3-9-5-6-17-13(9)10/h2-7H,1H3,(H,14,15,16).
What are the key properties of 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one?
4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 242.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136769657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).