3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

C24H22N2O3S — CID 163574478

IUPAC3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccsc32)cc1
InChIInChI=1S/C24H22N2O3S/c1-2-21(27)19-10-8-18(9-11-19)16-26-23-20(13-15-30-23)22(28)25(24(26)29)14-12-17-6-4-3-5-7-17/h3-11,13,15H,2,12,14,16H2,1H3
InChIKeyMSLFBUVUWGVYSW-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.11
Rot. Bonds7

About 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 163574478) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID163574478
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccsc32)cc1
InChIInChI=1S/C24H22N2O3S/c1-2-21(27)19-10-8-18(9-11-19)16-26-23-20(13-15-30-23)22(28)25(24(26)29)14-12-17-6-4-3-5-7-17/h3-11,13,15H,2,12,14,16H2,1H3
InChIKeyMSLFBUVUWGVYSW-UHFFFAOYSA-N
XLogP4.11
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 163574478) is 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccsc32)cc1.
What is the InChIKey of 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MSLFBUVUWGVYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-2-21(27)19-10-8-18(9-11-19)16-26-23-20(13-15-30-23)22(28)25(24(26)29)14-12-17-6-4-3-5-7-17/h3-11,13,15H,2,12,14,16H2,1H3.
What are the key properties of 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 418.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-1-[(4-propanoylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163574478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).