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

C25H28FN5O2S2 — CID 19640555

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19640555) has the molecular formula C25H28FN5O2S2 and a molecular weight of 513.66 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19640555
• Molecular Formula: C25H28FN5O2S2
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCC1CCc2c(sc(NC(=O)CSc3nnc(C(C)Oc4ccc(F)cc4)n3CC)c2C#N)C1
• InChI: InChI=1S/C25H28FN5O2S2/c1-4-16-6-11-19-20(13-27)24(35-21(19)12-16)28-22(32)14-34-25-30-29-23(31(25)5-2)15(3)33-18-9-7-17(26)8-10-18/h7-10,15-16H,4-6,11-12,14H2,1-3H3,(H,28,32)
• InChIKey: OPBLEVWJBJKJHT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19640555) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC1CCc2c(sc(NC(=O)CSc3nnc(C(C)Oc4ccc(F)cc4)n3CC)c2C#N)C1.

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

The InChIKey is OPBLEVWJBJKJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S2/c1-4-16-6-11-19-20(13-27)24(35-21(19)12-16)28-22(32)14-34-25-30-29-23(31(25)5-2)15(3)33-18-9-7-17(26)8-10-18/h7-10,15-16H,4-6,11-12,14H2,1-3H3,(H,28,32).

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 513.66 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19640555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).