N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C21H22N4O2S — CID 8635041

IUPACN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)N[C@@](C)(C#N)C(C)C)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-13(2)21(4,11-22)24-16(26)10-25-12-23-19-18(20(25)27)17(14(3)28-19)15-8-6-5-7-9-15/h5-9,12-13H,10H2,1-4H3,(H,24,26)/t21-/m0/s1
InChIKeyUBZRKTNBHCHVFP-NRFANRHFSA-N
MW394.50 g/mol
LogP3.49
Rot. Bonds5

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 8635041) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID8635041
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)N[C@@](C)(C#N)C(C)C)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H22N4O2S/c1-13(2)21(4,11-22)24-16(26)10-25-12-23-19-18(20(25)27)17(14(3)28-19)15-8-6-5-7-9-15/h5-9,12-13H,10H2,1-4H3,(H,24,26)/t21-/m0/s1
InChIKeyUBZRKTNBHCHVFP-NRFANRHFSA-N
XLogP3.49
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 51196300
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 7732059
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 7456738
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-prop-2-enylacetamide
CID 35792847
N-(1-cyanocyclohexyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7560977
N-[[(2S)-butan-2-yl]carbamoyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8635053
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193253
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
[(2S)-butan-2-yl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7697182
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzonitrile
CID 7731798
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 8635041) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1sc2ncn(CC(=O)N[C@@](C)(C#N)C(C)C)c(=O)c2c1-c1ccccc1.
What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is UBZRKTNBHCHVFP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(2)21(4,11-22)24-16(26)10-25-12-23-19-18(20(25)27)17(14(3)28-19)15-8-6-5-7-9-15/h5-9,12-13H,10H2,1-4H3,(H,24,26)/t21-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 8635041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).