N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C20H18N4O2S2 — CID 7246650

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 7246650) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 7246650
• Molecular Formula: C20H18N4O2S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.09
• IUPAC Name: N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: C[C@](C#N)(NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C1CC1
• InChI: InChI=1S/C20H18N4O2S2/c1-20(11-21,13-7-8-13)24-15(25)10-28-19-22-17(26)16-14(9-27-18(16)23-19)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3,(H,24,25)(H,22,23,26)/t20-/m1/s1
• InChIKey: RGIMZNCEJRMXJB-HXUWFJFHSA-N
• XLogP: 3.55
• 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	410.52
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 7246650) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is C[C@](C#N)(NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C1CC1.

What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is RGIMZNCEJRMXJB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-20(11-21,13-7-8-13)24-15(25)10-28-19-22-17(26)16-14(9-27-18(16)23-19)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3,(H,24,25)(H,22,23,26)/t20-/m1/s1.

What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 410.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7246650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).