ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate

C25H24N4O3S2 — CID 55304454

About ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate (PubChem CID 55304454) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate.

Molecular Properties

• Compound Name: ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
• PubChem CID: 55304454
• Molecular Formula: C25H24N4O3S2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.13
• IUPAC Name: ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
• SMILES: CCOC(=O)CN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24N4O3S2/c1-2-32-23(31)17-28(20-12-7-4-8-13-20)22(30)18-34-25-27-26-24(21-14-9-15-33-21)29(25)16-19-10-5-3-6-11-19/h3-15H,2,16-18H2,1H3
• InChIKey: MOSLZMFMPSWIGG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 77.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate?

The IUPAC name of ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate (CID 55304454) is ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate.

What is the SMILES notation for ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate?

The canonical SMILES for ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccccc1.

What is the InChIKey of ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate?

The InChIKey is MOSLZMFMPSWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-2-32-23(31)17-28(20-12-7-4-8-13-20)22(30)18-34-25-27-26-24(21-14-9-15-33-21)29(25)16-19-10-5-3-6-11-19/h3-15H,2,16-18H2,1H3.

What are the key properties of ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate?

ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate has a molecular weight of 492.63 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 55304454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).