5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione

C22H19N3O3S — CID 2123729

IUPAC5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)c2sc3c(c2N)c(=O)[nH]c(=O)n3CCc2ccccc2)cc1
InChIInChI=1S/C22H19N3O3S/c1-13-7-9-15(10-8-13)18(26)19-17(23)16-20(27)24-22(28)25(21(16)29-19)12-11-14-5-3-2-4-6-14/h2-10H,11-12,23H2,1H3,(H,24,27,28)
InChIKeyGLCXDWDZKNHPCT-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.12
Rot. Bonds5

About 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione

5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 2123729) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID2123729
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(C(=O)c2sc3c(c2N)c(=O)[nH]c(=O)n3CCc2ccccc2)cc1
InChIInChI=1S/C22H19N3O3S/c1-13-7-9-15(10-8-13)18(26)19-17(23)16-20(27)24-22(28)25(21(16)29-19)12-11-14-5-3-2-4-6-14/h2-10H,11-12,23H2,1H3,(H,24,27,28)
InChIKeyGLCXDWDZKNHPCT-UHFFFAOYSA-N
XLogP3.12
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethylphenyl)-1-(4-fluorobenzyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 15989121
1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 15989070
N,N-diethyl-5-methyl-4-oxo-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 1075653
N-(2-aminophenyl)-4-((2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10157327
N-(2-aminophenyl)-4-((1-ethyl-2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10202306
4-[[2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]methyl]-N-hydroxybenzamide
CID 152148008
2,3,5,6,7,8-Hexahydro-7-methyl-3-phenyl-2-thioxo[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 2814607
3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 866239
2-[2,4-Dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 1244474
1-(4-Acetylphenyl)-5-amino-6-(4-chlorobenzoyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 2101054
5-Amino-6-benzoyl-1-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 2101058
5-Amino-6-(4-chlorobenzoyl)-1-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 2101059

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 2123729) is 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1ccc(C(=O)c2sc3c(c2N)c(=O)[nH]c(=O)n3CCc2ccccc2)cc1.
What is the InChIKey of 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GLCXDWDZKNHPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13-7-9-15(10-8-13)18(26)19-17(23)16-20(27)24-22(28)25(21(16)29-19)12-11-14-5-3-2-4-6-14/h2-10H,11-12,23H2,1H3,(H,24,27,28).
What are the key properties of 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 405.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-methylbenzoyl)-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2123729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).