diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C26H32N4O6S2 — CID 21165656

About diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 21165656) has the molecular formula C26H32N4O6S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 21165656
• Molecular Formula: C26H32N4O6S2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.18
• IUPAC Name: diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)n2CC)c(C(=O)OCC)c1C
• InChI: InChI=1S/C26H32N4O6S2/c1-7-30-19(13-36-18-11-10-15(4)16(5)12-18)28-29-26(30)37-14-20(31)27-23-21(24(32)34-8-2)17(6)22(38-23)25(33)35-9-3/h10-12H,7-9,13-14H2,1-6H3,(H,27,31)
• InChIKey: CGPRYKKRKVDJMY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 21165656) is diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)n2CC)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is CGPRYKKRKVDJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S2/c1-7-30-19(13-36-18-11-10-15(4)16(5)12-18)28-29-26(30)37-14-20(31)27-23-21(24(32)34-8-2)17(6)22(38-23)25(33)35-9-3/h10-12H,7-9,13-14H2,1-6H3,(H,27,31).

What are the key properties of diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 560.70 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 21165656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).