N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C21H20N4OS2 — CID 7888379

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)N[C@@](C)(C#N)C2CC2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C21H20N4OS2/c1-13-23-19(27-11-18(26)25-21(2,12-22)15-8-9-15)16-10-17(28-20(16)24-13)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeyYGAZVQPAIDYLTL-NRFANRHFSA-N
MW408.55 g/mol
LogP4.57
Rot. Bonds6

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 7888379) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID7888379
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)N[C@@](C)(C#N)C2CC2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C21H20N4OS2/c1-13-23-19(27-11-18(26)25-21(2,12-22)15-8-9-15)16-10-17(28-20(16)24-13)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeyYGAZVQPAIDYLTL-NRFANRHFSA-N
XLogP4.57
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 7888379) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is Cc1nc(SCC(=O)N[C@@](C)(C#N)C2CC2)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is YGAZVQPAIDYLTL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-13-23-19(27-11-18(26)25-21(2,12-22)15-8-9-15)16-10-17(28-20(16)24-13)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H,25,26)/t21-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 408.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 7888379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).