N-(2-chlorophenyl)-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]acetamide

C22H21ClN6O2S2 — CID 4546715

About N-(2-chlorophenyl)-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]acetamide

N-(2-chlorophenyl)-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]acetamide (PubChem CID 4546715) has the molecular formula C22H21ClN6O2S2 and a molecular weight of 501.04 g/mol. Its IUPAC name is N-(2-chlorophenyl)-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]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-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]acetamide
• PubChem CID: 4546715
• Molecular Formula: C22H21ClN6O2S2
• Molecular Weight: 501.04 g/mol
• Exact Mass: 500.09
• IUPAC Name: N-(2-chlorophenyl)-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]acetamide
• SMILES: Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C22H21ClN6O2S2/c1-29-18(10-19(30)25-16-8-4-3-7-15(16)23)27-28-22(29)32-12-20(31)26-21-14(11-24)13-6-2-5-9-17(13)33-21/h3-4,7-8H,2,5-6,9-10,12H2,1H3,(H,25,30)(H,26,31)
• InChIKey: LAXWTEZFJGOKSJ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.04
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-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]acetamide?

The IUPAC name of N-(2-chlorophenyl)-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]acetamide (CID 4546715) is N-(2-chlorophenyl)-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]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-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]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-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]acetamide is Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of N-(2-chlorophenyl)-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]acetamide?

The InChIKey is LAXWTEZFJGOKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2S2/c1-29-18(10-19(30)25-16-8-4-3-7-15(16)23)27-28-22(29)32-12-20(31)26-21-14(11-24)13-6-2-5-9-17(13)33-21/h3-4,7-8H,2,5-6,9-10,12H2,1H3,(H,25,30)(H,26,31).

What are the key properties of N-(2-chlorophenyl)-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]acetamide?

N-(2-chlorophenyl)-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]acetamide has a molecular weight of 501.04 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-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]acetamide is sourced from PubChem (CID 4546715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).