3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

C13H9ClN2OS — CID 3706416

IUPAC3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2OS/c14-10-3-1-9(2-4-10)7-16-8-15-12-11(13(16)17)5-6-18-12/h1-6,8H,7H2
InChIKeyZBLIRCJMLLQKHF-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.16
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 3706416) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID3706416
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2OS/c14-10-3-1-9(2-4-10)7-16-8-15-12-11(13(16)17)5-6-18-12/h1-6,8H,7H2
InChIKeyZBLIRCJMLLQKHF-UHFFFAOYSA-N
XLogP3.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 3706416) is 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZBLIRCJMLLQKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c14-10-3-1-9(2-4-10)7-16-8-15-12-11(13(16)17)5-6-18-12/h1-6,8H,7H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 276.75 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3706416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).