2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H13ClN2OS — CID 852934

IUPAC2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(Cc3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C15H13ClN2OS/c1-2-11-8-12-14(19)17-13(18-15(12)20-11)7-9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,18,19)
InChIKeyZGYJASSNDIJCKN-UHFFFAOYSA-N
MW304.80 g/mol
LogP3.79
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 852934) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID852934
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(Cc3ccc(Cl)cc3)nc2s1
InChIInChI=1S/C15H13ClN2OS/c1-2-11-8-12-14(19)17-13(18-15(12)20-11)7-9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,18,19)
InChIKeyZGYJASSNDIJCKN-UHFFFAOYSA-N
XLogP3.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 852934) is 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)[nH]c(Cc3ccc(Cl)cc3)nc2s1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZGYJASSNDIJCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-2-11-8-12-14(19)17-13(18-15(12)20-11)7-9-3-5-10(16)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,18,19).
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 304.80 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 852934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).