2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C35H30Br2N6O6S4 — CID 145406029

About 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 145406029) has the molecular formula C35H30Br2N6O6S4 and a molecular weight of 918.74 g/mol. Its IUPAC name is 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
• PubChem CID: 145406029
• Molecular Formula: C35H30Br2N6O6S4
• Molecular Weight: 918.74 g/mol
• Exact Mass: 915.95
• IUPAC Name: 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
• SMILES: CC(Sc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1CCCC2)C(=O)O.O=C(O)CSc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1OCCO2
• InChI: InChI=1S/C19H18BrN3O2S2.C16H12BrN3O4S2/c1-11(17(24)25)26-19-22-21-18(20)23(19)16-14-10-6-5-9-13(14)15(27-16)12-7-3-2-4-8-12;17-15-18-19-16(25-8-10(21)22)20(15)14-12-11(23-6-7-24-12)13(26-14)9-4-2-1-3-5-9/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,24,25);1-5H,6-8H2,(H,21,22)
• InChIKey: KIXUOUPZKOLVFQ-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 154.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.74
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 145406029) is 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(Sc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1CCCC2)C(=O)O.O=C(O)CSc1nnc(Br)n1-c1sc(-c2ccccc2)c2c1OCCO2.

What is the InChIKey of 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?

The InChIKey is KIXUOUPZKOLVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S2.C16H12BrN3O4S2/c1-11(17(24)25)26-19-22-21-18(20)23(19)16-14-10-6-5-9-13(14)15(27-16)12-7-3-2-4-8-12;17-15-18-19-16(25-8-10(21)22)20(15)14-12-11(23-6-7-24-12)13(26-14)9-4-2-1-3-5-9/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,24,25);1-5H,6-8H2,(H,21,22).

What are the key properties of 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?

2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 918.74 g/mol, XLogP of 8.91, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid;2-[[5-bromo-4-(3-phenyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 145406029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).