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

C29H37N5OS3 — CID 19722581

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19722581) has the molecular formula C29H37N5OS3 and a molecular weight of 567.85 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19722581
• Molecular Formula: C29H37N5OS3
• Molecular Weight: 567.85 g/mol
• Exact Mass: 567.22
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nnc(-c4csc5c4CCCC5)n3C(C)C)c2C#N)C1
• InChI: InChI=1S/C29H37N5OS3/c1-6-29(4,5)18-11-12-20-21(14-30)27(38-24(20)13-18)31-25(35)16-37-28-33-32-26(34(28)17(2)3)22-15-36-23-10-8-7-9-19(22)23/h15,17-18H,6-13,16H2,1-5H3,(H,31,35)
• InChIKey: CGCBKKPQBGGJNO-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.85
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19722581) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nnc(-c4csc5c4CCCC5)n3C(C)C)c2C#N)C1.

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

The InChIKey is CGCBKKPQBGGJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5OS3/c1-6-29(4,5)18-11-12-20-21(14-30)27(38-24(20)13-18)31-25(35)16-37-28-33-32-26(34(28)17(2)3)22-15-36-23-10-8-7-9-19(22)23/h15,17-18H,6-13,16H2,1-5H3,(H,31,35).

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 567.85 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19722581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).