2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one

C24H22N2O3S2 — CID 4565347

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccsc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C24H22N2O3S2/c1-16(27)18-8-9-21(29-2)19(14-18)15-31-24-25-20-11-13-30-22(20)23(28)26(24)12-10-17-6-4-3-5-7-17/h3-9,11,13-14H,10,12,15H2,1-2H3
InChIKeyKYEHHQAYFUAPTG-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.20
Rot. Bonds8

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 4565347) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID4565347
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccsc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C24H22N2O3S2/c1-16(27)18-8-9-21(29-2)19(14-18)15-31-24-25-20-11-13-30-22(20)23(28)26(24)12-10-17-6-4-3-5-7-17/h3-9,11,13-14H,10,12,15H2,1-2H3
InChIKeyKYEHHQAYFUAPTG-UHFFFAOYSA-N
XLogP5.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 4200726
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3242940
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-benzyl-6-[2-(dimethylamino)ethoxy]quinazolin-4-one
CID 162664532
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4565344
1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
CID 112775591
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one
CID 4596643
2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 46921860
N-(3-fluoro-4-methoxyphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921783
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 53366555
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 18123572

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one (CID 4565347) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one is COc1ccc(C(C)=O)cc1CSc1nc2ccsc2c(=O)n1CCc1ccccc1.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KYEHHQAYFUAPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-16(27)18-8-9-21(29-2)19(14-18)15-31-24-25-20-11-13-30-22(20)23(28)26(24)12-10-17-6-4-3-5-7-17/h3-9,11,13-14H,10,12,15H2,1-2H3.
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 450.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4565347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).