N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C16H20N4OS2 — CID 2102235

IUPACN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)N[C@@](C)(C#N)C(C)C)c2c1C
InChIInChI=1S/C16H20N4OS2/c1-9(2)16(5,7-17)20-12(21)6-22-14-13-10(3)11(4)23-15(13)19-8-18-14/h8-9H,6H2,1-5H3,(H,20,21)/t16-/m0/s1
InChIKeyGOPLYNGYWXKXNV-INIZCTEOSA-N
MW348.50 g/mol
LogP3.45
Rot. Bonds5

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 2102235) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID2102235
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)N[C@@](C)(C#N)C(C)C)c2c1C
InChIInChI=1S/C16H20N4OS2/c1-9(2)16(5,7-17)20-12(21)6-22-14-13-10(3)11(4)23-15(13)19-8-18-14/h8-9H,6H2,1-5H3,(H,20,21)/t16-/m0/s1
InChIKeyGOPLYNGYWXKXNV-INIZCTEOSA-N
XLogP3.45
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 2102235) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is Cc1sc2ncnc(SCC(=O)N[C@@](C)(C#N)C(C)C)c2c1C.
What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is GOPLYNGYWXKXNV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-9(2)16(5,7-17)20-12(21)6-22-14-13-10(3)11(4)23-15(13)19-8-18-14/h8-9H,6H2,1-5H3,(H,20,21)/t16-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 348.50 g/mol, XLogP of 3.45, 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-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 2102235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).