N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H29N5O2S2 — CID 17262702

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17262702) has the molecular formula C25H29N5O2S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17262702
• Molecular Formula: C25H29N5O2S2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.18
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1C
• InChI: InChI=1S/C25H29N5O2S2/c1-25(2,3)15-10-11-16-18(13-26)23(34-20(16)12-15)27-21(31)14-33-24-29-28-22(30(24)4)17-8-6-7-9-19(17)32-5/h6-9,15H,10-12,14H2,1-5H3,(H,27,31)
• InChIKey: JPPJTNSOUQXGFJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17262702) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)n1C.

What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is JPPJTNSOUQXGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S2/c1-25(2,3)15-10-11-16-18(13-26)23(34-20(16)12-15)27-21(31)14-33-24-29-28-22(30(24)4)17-8-6-7-9-19(17)32-5/h6-9,15H,10-12,14H2,1-5H3,(H,27,31).

What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.67 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17262702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).