2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide

C24H26N6O3S2 — CID 5159022

About 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 5159022) has the molecular formula C24H26N6O3S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 5159022
• Molecular Formula: C24H26N6O3S2
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.15
• IUPAC Name: 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1
• InChI: InChI=1S/C24H26N6O3S2/c1-3-33-16-10-8-15(9-11-16)26-21(31)12-20-28-29-24(30(20)2)34-14-22(32)27-23-18(13-25)17-6-4-5-7-19(17)35-23/h8-11H,3-7,12,14H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: UKARPGKWHJSSBE-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 5159022) is 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1.

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

The InChIKey is UKARPGKWHJSSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S2/c1-3-33-16-10-8-15(9-11-16)26-21(31)12-20-28-29-24(30(20)2)34-14-22(32)27-23-18(13-25)17-6-4-5-7-19(17)35-23/h8-11H,3-7,12,14H2,1-2H3,(H,26,31)(H,27,32).

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

2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 510.65 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 5159022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).