N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide

C25H26N2OS2 — CID 39378532

About N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide (PubChem CID 39378532) has the molecular formula C25H26N2OS2 and a molecular weight of 434.63 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide
• PubChem CID: 39378532
• Molecular Formula: C25H26N2OS2
• Molecular Weight: 434.63 g/mol
• Exact Mass: 434.15
• IUPAC Name: N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3cccc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C25H26N2OS2/c1-25(2,3)17-11-12-19-20(14-26)24(30-22(19)13-17)27-23(28)15-29-21-10-6-8-16-7-4-5-9-18(16)21/h4-10,17H,11-13,15H2,1-3H3,(H,27,28)/t17-/m0/s1
• InChIKey: JZSZQICPRMVZAE-KRWDZBQOSA-N
• XLogP: 6.65
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide?

The IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide (CID 39378532) is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide.

What is the SMILES notation for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide?

The canonical SMILES for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3cccc4ccccc34)c2C#N)C1.

What is the InChIKey of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide?

The InChIKey is JZSZQICPRMVZAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N2OS2/c1-25(2,3)17-11-12-19-20(14-26)24(30-22(19)13-17)27-23(28)15-29-21-10-6-8-16-7-4-5-9-18(16)21/h4-10,17H,11-13,15H2,1-3H3,(H,27,28)/t17-/m0/s1.

What are the key properties of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide?

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide has a molecular weight of 434.63 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide is sourced from PubChem (CID 39378532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).