2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide

C32H29FN8O3S4 — CID 123997026

About 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide

2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide (PubChem CID 123997026) has the molecular formula C32H29FN8O3S4 and a molecular weight of 720.90 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide
• PubChem CID: 123997026
• Molecular Formula: C32H29FN8O3S4
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.12
• IUPAC Name: 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide
• SMILES: CCn1c(SC(COC)C(=O)Nc2ccccc2)nnc1-c1ccc(-c2ccc(NC(=O)C(F)Sc3n[nH]c(-c4cccs4)n3)cc2)s1
• InChI: InChI=1S/C32H29FN8O3S4/c1-3-41-28(38-40-32(41)47-25(18-44-2)29(42)34-20-8-5-4-6-9-20)24-16-15-22(46-24)19-11-13-21(14-12-19)35-30(43)26(33)48-31-36-27(37-39-31)23-10-7-17-45-23/h4-17,25-26H,3,18H2,1-2H3,(H,34,42)(H,35,43)(H,36,37,39)
• InChIKey: OZGUPYHQXNYELA-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide?

The IUPAC name of 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide (CID 123997026) is 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide.

What is the SMILES notation for 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide?

The canonical SMILES for 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide is CCn1c(SC(COC)C(=O)Nc2ccccc2)nnc1-c1ccc(-c2ccc(NC(=O)C(F)Sc3n[nH]c(-c4cccs4)n3)cc2)s1.

What is the InChIKey of 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide?

The InChIKey is OZGUPYHQXNYELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O3S4/c1-3-41-28(38-40-32(41)47-25(18-44-2)29(42)34-20-8-5-4-6-9-20)24-16-15-22(46-24)19-11-13-21(14-12-19)35-30(43)26(33)48-31-36-27(37-39-31)23-10-7-17-45-23/h4-17,25-26H,3,18H2,1-2H3,(H,34,42)(H,35,43)(H,36,37,39).

What are the key properties of 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide?

2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide has a molecular weight of 720.90 g/mol, XLogP of 7.31, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-[5-[4-[[2-fluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-3-methoxy-N-phenylpropanamide is sourced from PubChem (CID 123997026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).