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

C26H30N4O5S2 — CID 19723219

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

dimethyl 5-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19723219) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 19723219
• Molecular Formula: C26H30N4O5S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.17
• IUPAC Name: dimethyl 5-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)CSc2nnc(-c3csc4c3CCC(C)C4)n2C(C)C)cc(C(=O)OC)c1
• InChI: InChI=1S/C26H30N4O5S2/c1-14(2)30-23(20-12-36-21-8-15(3)6-7-19(20)21)28-29-26(30)37-13-22(31)27-18-10-16(24(32)34-4)9-17(11-18)25(33)35-5/h9-12,14-15H,6-8,13H2,1-5H3,(H,27,31)
• InChIKey: ARZITLXBZFWZFN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of dimethyl 5-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 19723219) is dimethyl 5-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

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

The canonical SMILES for dimethyl 5-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nnc(-c3csc4c3CCC(C)C4)n2C(C)C)cc(C(=O)OC)c1.

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

The InChIKey is ARZITLXBZFWZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-14(2)30-23(20-12-36-21-8-15(3)6-7-19(20)21)28-29-26(30)37-13-22(31)27-18-10-16(24(32)34-4)9-17(11-18)25(33)35-5/h9-12,14-15H,6-8,13H2,1-5H3,(H,27,31).

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

dimethyl 5-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 542.68 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19723219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).