N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

C19H25N3OS3 — CID 19727735

About N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (PubChem CID 19727735) has the molecular formula C19H25N3OS3 and a molecular weight of 407.63 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
• PubChem CID: 19727735
• Molecular Formula: C19H25N3OS3
• Molecular Weight: 407.63 g/mol
• Exact Mass: 407.12
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)CSC3=NCCS3)c2C#N)C1
• InChI: InChI=1S/C19H25N3OS3/c1-4-19(2,3)12-5-6-13-14(10-20)17(26-15(13)9-12)22-16(23)11-25-18-21-7-8-24-18/h12H,4-9,11H2,1-3H3,(H,22,23)
• InChIKey: HACFBHNXXFRHCC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 65.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (CID 19727735) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)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-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is CCC(C)(C)C1CCc2c(sc(NC(=O)CSC3=NCCS3)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-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?

The InChIKey is HACFBHNXXFRHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS3/c1-4-19(2,3)12-5-6-13-14(10-20)17(26-15(13)9-12)22-16(23)11-25-18-21-7-8-24-18/h12H,4-9,11H2,1-3H3,(H,22,23).

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide has a molecular weight of 407.63 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 19727735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).