2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C27H31ClFN5O2S2 — CID 19640751

About 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 19640751) has the molecular formula C27H31ClFN5O2S2 and a molecular weight of 576.16 g/mol. Its IUPAC name is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 19640751
• Molecular Formula: C27H31ClFN5O2S2
• Molecular Weight: 576.16 g/mol
• Exact Mass: 575.16
• IUPAC Name: 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nnc(C(C)Oc4ccc(F)cc4Cl)n3C)c2C#N)C1
• InChI: InChI=1S/C27H31ClFN5O2S2/c1-6-27(3,4)16-7-9-18-19(13-30)25(38-22(18)11-16)31-23(35)14-37-26-33-32-24(34(26)5)15(2)36-21-10-8-17(29)12-20(21)28/h8,10,12,15-16H,6-7,9,11,14H2,1-5H3,(H,31,35)
• InChIKey: HLWFPHOVVWXNBU-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.16
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 19640751) is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

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

The canonical SMILES for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nnc(C(C)Oc4ccc(F)cc4Cl)n3C)c2C#N)C1.

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

The InChIKey is HLWFPHOVVWXNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O2S2/c1-6-27(3,4)16-7-9-18-19(13-30)25(38-22(18)11-16)31-23(35)14-37-26-33-32-24(34(26)5)15(2)36-21-10-8-17(29)12-20(21)28/h8,10,12,15-16H,6-7,9,11,14H2,1-5H3,(H,31,35).

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

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 576.16 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 19640751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).