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

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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).