2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C16H18N2O2S2 — CID 136684019

IUPAC2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCCc1ccc(OCCSc2nc3c(c(=O)[nH]2)CSC3)cc1
InChIInChI=1S/C16H18N2O2S2/c1-2-11-3-5-12(6-4-11)20-7-8-22-16-17-14-10-21-9-13(14)15(19)18-16/h3-6H,2,7-10H2,1H3,(H,17,18,19)
InChIKeyBLKPBZWVXANMLL-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.25
Rot. Bonds6

About 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136684019) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136684019
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCCc1ccc(OCCSc2nc3c(c(=O)[nH]2)CSC3)cc1
InChIInChI=1S/C16H18N2O2S2/c1-2-11-3-5-12(6-4-11)20-7-8-22-16-17-14-10-21-9-13(14)15(19)18-16/h3-6H,2,7-10H2,1H3,(H,17,18,19)
InChIKeyBLKPBZWVXANMLL-UHFFFAOYSA-N
XLogP3.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-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

2-(2-phenoxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617877
2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684088
2-[(3-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683810
4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
CID 136923342
2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683960
2-(2-pyrrolidin-1-ylethylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684106
2-[3-(4-ethylphenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411569
3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136684025
2-[(2-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683788
2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411570
5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 135413886
2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 136683997

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 136684019) is 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is CCc1ccc(OCCSc2nc3c(c(=O)[nH]2)CSC3)cc1.
What is the InChIKey of 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is BLKPBZWVXANMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-2-11-3-5-12(6-4-11)20-7-8-22-16-17-14-10-21-9-13(14)15(19)18-16/h3-6H,2,7-10H2,1H3,(H,17,18,19).
What are the key properties of 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 334.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136684019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).