2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one

C7H5ClN2OS — CID 135416191

IUPAC2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2ccsc12
InChIInChI=1S/C7H5ClN2OS/c8-3-5-9-4-1-2-12-6(4)7(11)10-5/h1-2H,3H2,(H,9,10,11)
InChIKeyOYXDNHXAYQNSHE-UHFFFAOYSA-N
MW200.65 g/mol
LogP1.72
Rot. Bonds1

About 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135416191) has the molecular formula C7H5ClN2OS and a molecular weight of 200.65 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135416191
Molecular FormulaC7H5ClN2OS
Molecular Weight200.65 g/mol
Exact Mass199.98
IUPAC Name2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2ccsc12
InChIInChI=1S/C7H5ClN2OS/c8-3-5-9-4-1-2-12-6(4)7(11)10-5/h1-2H,3H2,(H,9,10,11)
InChIKeyOYXDNHXAYQNSHE-UHFFFAOYSA-N
XLogP1.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.65
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 135416191) is 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCl)nc2ccsc12.
What is the InChIKey of 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is OYXDNHXAYQNSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2OS/c8-3-5-9-4-1-2-12-6(4)7(11)10-5/h1-2H,3H2,(H,9,10,11).
What are the key properties of 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 200.65 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135416191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).