N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C23H29N3O3S — CID 11923816

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 11923816) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• PubChem CID: 11923816
• Molecular Formula: C23H29N3O3S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.19
• IUPAC Name: N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
• SMILES: COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N[C@](C)(C#N)C(C)C)CC2
• InChI: InChI=1S/C23H29N3O3S/c1-15(2)23(3,14-24)25-21(27)13-26-9-8-16-11-18(28-4)19(29-5)12-17(16)22(26)20-7-6-10-30-20/h6-7,10-12,15,22H,8-9,13H2,1-5H3,(H,25,27)/t22-,23-/m1/s1
• InChIKey: SKAMECOEXBJLBC-DHIUTWEWSA-N
• XLogP: 3.77
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 11923816) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N[C@](C)(C#N)C(C)C)CC2.

What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

The InChIKey is SKAMECOEXBJLBC-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15(2)23(3,14-24)25-21(27)13-26-9-8-16-11-18(28-4)19(29-5)12-17(16)22(26)20-7-6-10-30-20/h6-7,10-12,15,22H,8-9,13H2,1-5H3,(H,25,27)/t22-,23-/m1/s1.

What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 427.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 11923816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).