4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one

C9H7ClN2O2S — CID 136808498

IUPAC4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(-c2sccc2Cl)nc[nH]c1=O
InChIInChI=1S/C9H7ClN2O2S/c1-14-7-6(11-4-12-9(7)13)8-5(10)2-3-15-8/h2-4H,1H3,(H,11,12,13)
InChIKeyBWLJJXWMGRESND-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.16
Rot. Bonds2

About 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one

4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136808498) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136808498
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(-c2sccc2Cl)nc[nH]c1=O
InChIInChI=1S/C9H7ClN2O2S/c1-14-7-6(11-4-12-9(7)13)8-5(10)2-3-15-8/h2-4H,1H3,(H,11,12,13)
InChIKeyBWLJJXWMGRESND-UHFFFAOYSA-N
XLogP2.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one (CID 136808498) is 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one is COc1c(-c2sccc2Cl)nc[nH]c1=O.
What is the InChIKey of 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is BWLJJXWMGRESND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-14-7-6(11-4-12-9(7)13)8-5(10)2-3-15-8/h2-4H,1H3,(H,11,12,13).
What are the key properties of 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one?
4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 242.69 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136808498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).