ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H26F2N4O4S2 — CID 19643221

About ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19643221) has the molecular formula C25H26F2N4O4S2 and a molecular weight of 548.64 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19643221
• Molecular Formula: C25H26F2N4O4S2
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.14
• IUPAC Name: ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C25H26F2N4O4S2/c1-3-13-31-21(15-9-11-16(12-10-15)35-24(26)27)29-30-25(31)36-14-19(32)28-22-20(23(33)34-4-2)17-7-5-6-8-18(17)37-22/h3,9-12,24H,1,4-8,13-14H2,2H3,(H,28,32)
• InChIKey: FJXHGNLFVRAXBZ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19643221) is ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccc(OC(F)F)cc1.

What is the InChIKey of ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is FJXHGNLFVRAXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4S2/c1-3-13-31-21(15-9-11-16(12-10-15)35-24(26)27)29-30-25(31)36-14-19(32)28-22-20(23(33)34-4-2)17-7-5-6-8-18(17)37-22/h3,9-12,24H,1,4-8,13-14H2,2H3,(H,28,32).

What are the key properties of ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19643221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).