N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide

C21H33N3O2S — CID 58962825

About N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide

N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (PubChem CID 58962825) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
• PubChem CID: 58962825
• Molecular Formula: C21H33N3O2S
• Molecular Weight: 391.58 g/mol
• Exact Mass: 391.23
• IUPAC Name: N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(NC(CO)C(C)(C)C)C2
• InChI: InChI=1S/C21H33N3O2S/c1-6-13(7-2)19(26)24-20-16(11-22)15-9-8-14(10-17(15)27-20)23-18(12-25)21(3,4)5/h13-14,18,23,25H,6-10,12H2,1-5H3,(H,24,26)
• InChIKey: AIVKMHAMWZCDGJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 85.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?

The IUPAC name of N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (CID 58962825) is N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide.

What is the SMILES notation for N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?

The canonical SMILES for N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(NC(CO)C(C)(C)C)C2.

What is the InChIKey of N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?

The InChIKey is AIVKMHAMWZCDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-6-13(7-2)19(26)24-20-16(11-22)15-9-8-14(10-17(15)27-20)23-18(12-25)21(3,4)5/h13-14,18,23,25H,6-10,12H2,1-5H3,(H,24,26).

What are the key properties of N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?

N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide has a molecular weight of 391.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 58962825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).