2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C20H28N4O4S2 — CID 41093555

About 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41093555) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
• PubChem CID: 41093555
• Molecular Formula: C20H28N4O4S2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.16
• IUPAC Name: 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
• SMILES: CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)CC(=O)N[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H28N4O4S2/c1-3-24(10-18(25)22-14-6-7-30(27,28)12-14)11-19(26)23-20-16(9-21)15-5-4-13(2)8-17(15)29-20/h13-14H,3-8,10-12H2,1-2H3,(H,22,25)(H,23,26)/t13-,14-/m1/s1
• InChIKey: RMCIQECYKSOXBV-ZIAGYGMSSA-N
• XLogP: 1.31
• TPSA: 119.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The IUPAC name of 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 41093555) is 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

What is the SMILES notation for 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The canonical SMILES for 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)CC(=O)N[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The InChIKey is RMCIQECYKSOXBV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-3-24(10-18(25)22-14-6-7-30(27,28)12-14)11-19(26)23-20-16(9-21)15-5-4-13(2)8-17(15)29-20/h13-14H,3-8,10-12H2,1-2H3,(H,22,25)(H,23,26)/t13-,14-/m1/s1.

What are the key properties of 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 452.60 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41093555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).