dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C20H19N3O6S — CID 18078072

About dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 18078072) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 18078072
• Molecular Formula: C20H19N3O6S
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.10
• IUPAC Name: dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc(C(=O)OC)c1
• InChI: InChI=1S/C20H19N3O6S/c1-27-14-4-5-15-16(9-14)23-20(22-15)30-10-17(24)21-13-7-11(18(25)28-2)6-12(8-13)19(26)29-3/h4-9H,10H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: ZSJAXWROOCYFLG-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 119.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 18078072) is dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is ZSJAXWROOCYFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-27-14-4-5-15-16(9-14)23-20(22-15)30-10-17(24)21-13-7-11(18(25)28-2)6-12(8-13)19(26)29-3/h4-9H,10H2,1-3H3,(H,21,24)(H,22,23).

What are the key properties of dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 18078072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).