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

C20H28N4O4S2 — CID 4968667

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

2-[[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4968667) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
• PubChem CID: 4968667
• Molecular Formula: C20H28N4O4S2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.16
• IUPAC Name: 2-[[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
• SMILES: CCN(CC(=O)Nc1sc2c(c1C#N)CCC(C)C2)CC(=O)NC1CCS(=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)
• InChIKey: RMCIQECYKSOXBV-UHFFFAOYSA-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-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?

The IUPAC name of 2-[[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4968667) is 2-[[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

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

The canonical SMILES for 2-[[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is CCN(CC(=O)Nc1sc2c(c1C#N)CCC(C)C2)CC(=O)NC1CCS(=O)(=O)C1.

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

The InChIKey is RMCIQECYKSOXBV-UHFFFAOYSA-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).

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

2-[[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(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-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4968667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).