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

C21H22N4O2S — CID 51196300

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)NC(C)(C#N)C(C)C)c(=O)c12
InChIInChI=1S/C21H22N4O2S/c1-13(2)21(4,11-22)24-16(26)10-25-12-23-19-17(20(25)27)14(3)18(28-19)15-8-6-5-7-9-15/h5-9,12-13H,10H2,1-4H3,(H,24,26)
InChIKeyRZWHGHLMCFWIEF-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.49
Rot. Bonds5

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

N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 51196300) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID51196300
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)NC(C)(C#N)C(C)C)c(=O)c12
InChIInChI=1S/C21H22N4O2S/c1-13(2)21(4,11-22)24-16(26)10-25-12-23-19-17(20(25)27)14(3)18(28-19)15-8-6-5-7-9-15/h5-9,12-13H,10H2,1-4H3,(H,24,26)
InChIKeyRZWHGHLMCFWIEF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 51196300) is N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1c(-c2ccccc2)sc2ncn(CC(=O)NC(C)(C#N)C(C)C)c(=O)c12.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is RZWHGHLMCFWIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(2)21(4,11-22)24-16(26)10-25-12-23-19-17(20(25)27)14(3)18(28-19)15-8-6-5-7-9-15/h5-9,12-13H,10H2,1-4H3,(H,24,26).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-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-(2-cyano-3-methylbutan-2-yl)-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 51196300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).