2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide

C22H21N3O2S2 — CID 17455120

IUPAC2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H21N3O2S2/c1-15(9-10-16-6-3-2-4-7-16)24-19(26)12-25-14-23-21-20(22(25)27)17(13-29-21)18-8-5-11-28-18/h2-8,11,13-15H,9-10,12H2,1H3,(H,24,26)
InChIKeyCTYLKLRKYWTNON-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.32
Rot. Bonds7

About 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide

2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 17455120) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
PubChem CID17455120
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C22H21N3O2S2/c1-15(9-10-16-6-3-2-4-7-16)24-19(26)12-25-14-23-21-20(22(25)27)17(13-29-21)18-8-5-11-28-18/h2-8,11,13-15H,9-10,12H2,1H3,(H,24,26)
InChIKeyCTYLKLRKYWTNON-UHFFFAOYSA-N
XLogP4.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 4809075
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17458107
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 43022059
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(phenylcarbamoyl)acetamide
CID 53497696
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119605497
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-phenylacetamide
CID 17497145
N-(2-chlorophenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 30266765
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39982755
N-(2-ethylhexyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 46550345
2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-propylacetamide
CID 18162794

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide (CID 17455120) is 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is CTYLKLRKYWTNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-15(9-10-16-6-3-2-4-7-16)24-19(26)12-25-14-23-21-20(22(25)27)17(13-29-21)18-8-5-11-28-18/h2-8,11,13-15H,9-10,12H2,1H3,(H,24,26).
What are the key properties of 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide?
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 423.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 17455120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).