2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H24N2O2S2 — CID 23411570

IUPAC2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(OCCCSc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C24H24N2O2S2/c1-3-17-10-12-19(13-11-17)28-14-7-15-29-24-25-22(27)21-20(16(2)30-23(21)26-24)18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,25,26,27)
InChIKeyXMWOMQWNYTXCKC-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.08
Rot. Bonds8

About 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 23411570) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID23411570
Molecular FormulaC24H24N2O2S2
Molecular Weight436.60 g/mol
Exact Mass436.13
IUPAC Name2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(OCCCSc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C24H24N2O2S2/c1-3-17-10-12-19(13-11-17)28-14-7-15-29-24-25-22(27)21-20(16(2)30-23(21)26-24)18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,25,26,27)
InChIKeyXMWOMQWNYTXCKC-UHFFFAOYSA-N
XLogP6.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-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

Related Compounds

6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575452
2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309628
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575454
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575451
2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411569
6-methyl-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575464
N-(4-ethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640027
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575434
N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 23411570) is 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1ccc(OCCCSc2nc3sc(C)c(-c4ccccc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XMWOMQWNYTXCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S2/c1-3-17-10-12-19(13-11-17)28-14-7-15-29-24-25-22(27)21-20(16(2)30-23(21)26-24)18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 436.60 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).