2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C18H18Cl2N2O2S2 — CID 16542437

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2ccc(Cl)cc2Cl)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H18Cl2N2O2S2/c1-10-11(2)26-16-15(10)17(23)22(6-7-24-3)18(21-16)25-9-12-4-5-13(19)8-14(12)20/h4-5,8H,6-7,9H2,1-3H3
InChIKeyOWULGYRXLRRDTF-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.32
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 16542437) has the molecular formula C18H18Cl2N2O2S2 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID16542437
Molecular FormulaC18H18Cl2N2O2S2
Molecular Weight429.39 g/mol
Exact Mass428.02
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2ccc(Cl)cc2Cl)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H18Cl2N2O2S2/c1-10-11(2)26-16-15(10)17(23)22(6-7-24-3)18(21-16)25-9-12-4-5-13(19)8-14(12)20/h4-5,8H,6-7,9H2,1-3H3
InChIKeyOWULGYRXLRRDTF-UHFFFAOYSA-N
XLogP5.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[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-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 16542437) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is COCCn1c(SCc2ccc(Cl)cc2Cl)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OWULGYRXLRRDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S2/c1-10-11(2)26-16-15(10)17(23)22(6-7-24-3)18(21-16)25-9-12-4-5-13(19)8-14(12)20/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 429.39 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16542437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).