2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one

C28H23ClN2O2S2 — CID 40914021

IUPAC2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCOc3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C28H23ClN2O2S2/c1-19-24(20-9-4-2-5-10-20)25-26(35-19)30-28(31(27(25)32)22-11-6-3-7-12-22)34-18-8-17-33-23-15-13-21(29)14-16-23/h2-7,9-16H,8,17-18H2,1H3
InChIKeyFBRJHAUPTBJFOG-UHFFFAOYSA-N
MW519.09 g/mol
LogP7.64
Rot. Bonds8

About 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one

2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 40914021) has the molecular formula C28H23ClN2O2S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
PubChem CID40914021
Molecular FormulaC28H23ClN2O2S2
Molecular Weight519.09 g/mol
Exact Mass518.09
IUPAC Name2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCOc3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C28H23ClN2O2S2/c1-19-24(20-9-4-2-5-10-20)25-26(35-19)30-28(31(27(25)32)22-11-6-3-7-12-22)34-18-8-17-33-23-15-13-21(29)14-16-23/h2-7,9-16H,8,17-18H2,1H3
InChIKeyFBRJHAUPTBJFOG-UHFFFAOYSA-N
XLogP7.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913988
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913944
2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium
CID 2460452
N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40913981
2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 2382619
N-(2-ethoxyphenyl)-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 44641076
2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411570
7-methyl-2-(4-phenoxybutylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6914874
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 24576575
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one (CID 40914021) is 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCOc3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FBRJHAUPTBJFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O2S2/c1-19-24(20-9-4-2-5-10-20)25-26(35-19)30-28(31(27(25)32)22-11-6-3-7-12-22)34-18-8-17-33-23-15-13-21(29)14-16-23/h2-7,9-16H,8,17-18H2,1H3.
What are the key properties of 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 519.09 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40914021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).