3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

C16H15ClN2OS — CID 23411045

IUPAC3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C16H15ClN2OS/c1-9-10(2)21-15-14(9)16(20)19(11(3)18-15)8-12-5-4-6-13(17)7-12/h4-7H,8H2,1-3H3
InChIKeyKAAFYCYCBQJLFM-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.08
Rot. Bonds2

About 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 23411045) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID23411045
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1C
InChIInChI=1S/C16H15ClN2OS/c1-9-10(2)21-15-14(9)16(20)19(11(3)18-15)8-12-5-4-6-13(17)7-12/h4-7H,8H2,1-3H3
InChIKeyKAAFYCYCBQJLFM-UHFFFAOYSA-N
XLogP4.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (CID 23411045) is 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1C.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KAAFYCYCBQJLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-9-10(2)21-15-14(9)16(20)19(11(3)18-15)8-12-5-4-6-13(17)7-12/h4-7H,8H2,1-3H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 318.83 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).