diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

C26H32N4O5S3 — CID 19722483

About diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19722483) has the molecular formula C26H32N4O5S3 and a molecular weight of 576.77 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 19722483
• Molecular Formula: C26H32N4O5S3
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.15
• IUPAC Name: diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3csc4c3CCCC4)n2C(C)C)c(C(=O)OCC)c1C
• InChI: InChI=1S/C26H32N4O5S3/c1-6-34-24(32)20-15(5)21(25(33)35-7-2)38-23(20)27-19(31)13-37-26-29-28-22(30(26)14(3)4)17-12-36-18-11-9-8-10-16(17)18/h12,14H,6-11,13H2,1-5H3,(H,27,31)
• InChIKey: CKHHWXGFTGOCHO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 19722483) is diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3csc4c3CCCC4)n2C(C)C)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is CKHHWXGFTGOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S3/c1-6-34-24(32)20-15(5)21(25(33)35-7-2)38-23(20)27-19(31)13-37-26-29-28-22(30(26)14(3)4)17-12-36-18-11-9-8-10-16(17)18/h12,14H,6-11,13H2,1-5H3,(H,27,31).

What are the key properties of diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 576.77 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19722483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).