2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C18H9Cl3N2OS — CID 28868545

IUPAC2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2Cl)nc2scc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C18H9Cl3N2OS/c19-12-4-2-1-3-10(12)16-22-17(24)15-11(8-25-18(15)23-16)9-5-6-13(20)14(21)7-9/h1-8H,(H,22,23,24)
InChIKeyXZYIMGVBYJZWCU-UHFFFAOYSA-N
MW407.71 g/mol
LogP6.28
Rot. Bonds2

About 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868545) has the molecular formula C18H9Cl3N2OS and a molecular weight of 407.71 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868545
Molecular FormulaC18H9Cl3N2OS
Molecular Weight407.71 g/mol
Exact Mass405.95
IUPAC Name2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccc2Cl)nc2scc(-c3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C18H9Cl3N2OS/c19-12-4-2-1-3-10(12)16-22-17(24)15-11(8-25-18(15)23-16)9-5-6-13(20)14(21)7-9/h1-8H,(H,22,23,24)
InChIKeyXZYIMGVBYJZWCU-UHFFFAOYSA-N
XLogP6.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868545) is 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccc2Cl)nc2scc(-c3ccc(Cl)c(Cl)c3)c12.
What is the InChIKey of 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XZYIMGVBYJZWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3N2OS/c19-12-4-2-1-3-10(12)16-22-17(24)15-11(8-25-18(15)23-16)9-5-6-13(20)14(21)7-9/h1-8H,(H,22,23,24).
What are the key properties of 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 407.71 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).