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

C24H26N6O3S2 — CID 3994471

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

2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 3994471) 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-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 3994471
• 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-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C24H26N6O3S2/c1-3-30-20(12-21(31)26-17-9-5-6-10-18(17)33-2)28-29-24(30)34-14-22(32)27-23-16(13-25)15-8-4-7-11-19(15)35-23/h5-6,9-10H,3-4,7-8,11-12,14H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: HBUMYJYXULELBC-UHFFFAOYSA-N
• XLogP: 4.03
• 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	4.03
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-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide (CID 3994471) is 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)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-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide is CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2.

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

The InChIKey is HBUMYJYXULELBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S2/c1-3-30-20(12-21(31)26-17-9-5-6-10-18(17)33-2)28-29-24(30)34-14-22(32)27-23-16(13-25)15-8-4-7-11-19(15)35-23/h5-6,9-10H,3-4,7-8,11-12,14H2,1-2H3,(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-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide?

2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 510.65 g/mol, XLogP of 4.03, 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-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 3994471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).