methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H25BrN4O3S2 — CID 17047704

About methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17047704) has the molecular formula C24H25BrN4O3S2 and a molecular weight of 561.53 g/mol. Its IUPAC name is methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 17047704
• Molecular Formula: C24H25BrN4O3S2
• Molecular Weight: 561.53 g/mol
• Exact Mass: 560.06
• IUPAC Name: methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=CCn1c(SCCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C24H25BrN4O3S2/c1-3-13-29-21(15-8-10-16(25)11-9-15)27-28-24(29)33-14-12-19(30)26-22-20(23(31)32-2)17-6-4-5-7-18(17)34-22/h3,8-11H,1,4-7,12-14H2,2H3,(H,26,30)
• InChIKey: YBTKEALBHFHMDN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17047704) is methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=CCn1c(SCCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)nnc1-c1ccc(Br)cc1.

What is the InChIKey of methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is YBTKEALBHFHMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3S2/c1-3-13-29-21(15-8-10-16(25)11-9-15)27-28-24(29)33-14-12-19(30)26-22-20(23(31)32-2)17-6-4-5-7-18(17)34-22/h3,8-11H,1,4-7,12-14H2,2H3,(H,26,30).

What are the key properties of methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 561.53 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17047704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).