dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C21H20N4O5S2 — CID 19725597

About dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 19725597) has the molecular formula C21H20N4O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• PubChem CID: 19725597
• Molecular Formula: C21H20N4O5S2
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.09
• IUPAC Name: dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1cccs1
• InChI: InChI=1S/C21H20N4O5S2/c1-4-9-25-18(16-6-5-10-31-16)23-24-21(25)32-12-17(26)22-15-11-13(19(27)29-2)7-8-14(15)20(28)30-3/h4-8,10-11H,1,9,12H2,2-3H3,(H,22,26)
• InChIKey: TYYNEZBROJSENX-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 19725597) is dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1cccs1.

What is the InChIKey of dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The InChIKey is TYYNEZBROJSENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S2/c1-4-9-25-18(16-6-5-10-31-16)23-24-21(25)32-12-17(26)22-15-11-13(19(27)29-2)7-8-14(15)20(28)30-3/h4-8,10-11H,1,9,12H2,2-3H3,(H,22,26).

What are the key properties of dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 472.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 19725597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).