ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H30N4O4S2 — CID 126359829

About ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126359829) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126359829
• Molecular Formula: C25H30N4O4S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.17
• IUPAC Name: ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C)sc2c1CCCC2
• InChI: InChI=1S/C25H30N4O4S2/c1-5-32-24(31)21-17-11-6-7-12-18(17)35-23(21)26-20(30)14-34-25-28-27-19(29(25)4)13-33-22-15(2)9-8-10-16(22)3/h8-10H,5-7,11-14H2,1-4H3,(H,26,30)
• InChIKey: COICYAJTEAHUKV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126359829) is ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C)sc2c1CCCC2.

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

The InChIKey is COICYAJTEAHUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-5-32-24(31)21-17-11-6-7-12-18(17)35-23(21)26-20(30)14-34-25-28-27-19(29(25)4)13-33-22-15(2)9-8-10-16(22)3/h8-10H,5-7,11-14H2,1-4H3,(H,26,30).

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

ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126359829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).