[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C21H22N6O5S — CID 3603208

About [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 3603208) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

• Compound Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
• PubChem CID: 3603208
• Molecular Formula: C21H22N6O5S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.14
• IUPAC Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
• SMILES: CC1CCc2c(sc(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2C#N)C1
• InChI: InChI=1S/C21H22N6O5S/c1-11-4-5-12-13(7-22)19(33-14(12)6-11)24-15(28)9-32-16(29)8-27-10-23-18-17(27)20(30)26(3)21(31)25(18)2/h10-11H,4-6,8-9H2,1-3H3,(H,24,28)
• InChIKey: LFXYBUBPOGYXBB-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 141.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 3603208) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

What is the SMILES notation for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CC1CCc2c(sc(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2C#N)C1.

What is the InChIKey of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

The InChIKey is LFXYBUBPOGYXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-11-4-5-12-13(7-22)19(33-14(12)6-11)24-15(28)9-32-16(29)8-27-10-23-18-17(27)20(30)26(3)21(31)25(18)2/h10-11H,4-6,8-9H2,1-3H3,(H,24,28).

What are the key properties of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 470.51 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 3603208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).