2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide

C22H23N3OS2 — CID 8996651

About 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide

2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide (PubChem CID 8996651) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
• PubChem CID: 8996651
• Molecular Formula: C22H23N3OS2
• Molecular Weight: 409.58 g/mol
• Exact Mass: 409.13
• IUPAC Name: 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
• SMILES: CC[C@H](C)c1ccc([C@H](NCC(=O)Nc2sccc2C#N)c2cccs2)cc1
• InChI: InChI=1S/C22H23N3OS2/c1-3-15(2)16-6-8-17(9-7-16)21(19-5-4-11-27-19)24-14-20(26)25-22-18(13-23)10-12-28-22/h4-12,15,21,24H,3,14H2,1-2H3,(H,25,26)/t15-,21-/m0/s1
• InChIKey: KUPFIEVOGNHHTK-BTYIYWSLSA-N
• XLogP: 5.51
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide?

The IUPAC name of 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide (CID 8996651) is 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide.

What is the SMILES notation for 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide?

The canonical SMILES for 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide is CC[C@H](C)c1ccc([C@H](NCC(=O)Nc2sccc2C#N)c2cccs2)cc1.

What is the InChIKey of 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide?

The InChIKey is KUPFIEVOGNHHTK-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-3-15(2)16-6-8-17(9-7-16)21(19-5-4-11-27-19)24-14-20(26)25-22-18(13-23)10-12-28-22/h4-12,15,21,24H,3,14H2,1-2H3,(H,25,26)/t15-,21-/m0/s1.

What are the key properties of 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide?

2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide has a molecular weight of 409.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide is sourced from PubChem (CID 8996651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).