[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21NO6S — CID 4882954

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4882954) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4882954
• Molecular Formula: C21H21NO6S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.11
• IUPAC Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1csc3c1CCC(C)C3)OCO2
• InChI: InChI=1S/C21H21NO6S/c1-11-3-4-13-15(9-29-19(13)5-11)21(25)26-8-20(24)22-16-7-18-17(27-10-28-18)6-14(16)12(2)23/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,22,24)
• InChIKey: HCWHFKCOUSQOJD-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4882954) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1csc3c1CCC(C)C3)OCO2.

What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HCWHFKCOUSQOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-11-3-4-13-15(9-29-19(13)5-11)21(25)26-8-20(24)22-16-7-18-17(27-10-28-18)6-14(16)12(2)23/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,22,24).

What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4882954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).