2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one

C17H11ClN2OS2 — CID 78259505

IUPAC2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one
SMILESO=C1N=C(Cc2ccc(Cl)cc2)N=C2SC=C(c3cccs3)C12
InChIInChI=1S/C17H11ClN2OS2/c18-11-5-3-10(4-6-11)8-14-19-16(21)15-12(9-23-17(15)20-14)13-2-1-7-22-13/h1-7,9,15H,8H2
InChIKeyYGBXQZVHXUIRLE-UHFFFAOYSA-N
MW358.88 g/mol
LogP4.69
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one

2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one (PubChem CID 78259505) has the molecular formula C17H11ClN2OS2 and a molecular weight of 358.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one
PubChem CID78259505
Molecular FormulaC17H11ClN2OS2
Molecular Weight358.88 g/mol
Exact Mass358.00
IUPAC Name2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one
SMILESO=C1N=C(Cc2ccc(Cl)cc2)N=C2SC=C(c3cccs3)C12
InChIInChI=1S/C17H11ClN2OS2/c18-11-5-3-10(4-6-11)8-14-19-16(21)15-12(9-23-17(15)20-14)13-2-1-7-22-13/h1-7,9,15H,8H2
InChIKeyYGBXQZVHXUIRLE-UHFFFAOYSA-N
XLogP4.69
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.88
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one (CID 78259505) is 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one is O=C1N=C(Cc2ccc(Cl)cc2)N=C2SC=C(c3cccs3)C12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YGBXQZVHXUIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS2/c18-11-5-3-10(4-6-11)8-14-19-16(21)15-12(9-23-17(15)20-14)13-2-1-7-22-13/h1-7,9,15H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one?
2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.88 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-4aH-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78259505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).