N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C20H20N4O2S2 — CID 2469190

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2469190) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 2469190
• Molecular Formula: C20H20N4O2S2
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.10
• IUPAC Name: N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CC(C)[C@](C)(C#N)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
• InChI: InChI=1S/C20H20N4O2S2/c1-12(2)20(3,11-21)24-15(25)10-28-19-22-17(26)16-14(9-27-18(16)23-19)13-7-5-4-6-8-13/h4-9,12H,10H2,1-3H3,(H,24,25)(H,22,23,26)/t20-/m0/s1
• InChIKey: VLSINZIVCYNFRO-FQEVSTJZSA-N
• XLogP: 3.80
• TPSA: 98.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 2469190) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CC(C)[C@](C)(C#N)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.

What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is VLSINZIVCYNFRO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-12(2)20(3,11-21)24-15(25)10-28-19-22-17(26)16-14(9-27-18(16)23-19)13-7-5-4-6-8-13/h4-9,12H,10H2,1-3H3,(H,24,25)(H,22,23,26)/t20-/m0/s1.

What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 412.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 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-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2469190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).