dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate

C20H19BrN4O4S2 — CID 2511838

About dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate (PubChem CID 2511838) has the molecular formula C20H19BrN4O4S2 and a molecular weight of 523.43 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
• PubChem CID: 2511838
• Molecular Formula: C20H19BrN4O4S2
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.00
• IUPAC Name: dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate
• SMILES: C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C20H19BrN4O4S2/c1-4-9-25-17(11-5-7-12(21)8-6-11)23-24-20(25)30-10-13-14(18(26)28-2)16(22)31-15(13)19(27)29-3/h4-8H,1,9-10,22H2,2-3H3
• InChIKey: SVQOGGRRFIZAGR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 109.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate (CID 2511838) is dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate is C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Br)cc1.

What is the InChIKey of dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?

The InChIKey is SVQOGGRRFIZAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S2/c1-4-9-25-17(11-5-7-12(21)8-6-11)23-24-20(25)30-10-13-14(18(26)28-2)16(22)31-15(13)19(27)29-3/h4-8H,1,9-10,22H2,2-3H3.

What are the key properties of dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate?

dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate has a molecular weight of 523.43 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-amino-3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2511838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).