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

C23H27N5O5S2 — CID 17304736

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

ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17304736) has the molecular formula C23H27N5O5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 17304736
• Molecular Formula: C23H27N5O5S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.15
• IUPAC Name: ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)sc(C(N)=O)c1C
• InChI: InChI=1S/C23H27N5O5S2/c1-6-32-22(31)18-14(4)19(20(24)30)35-21(18)25-17(29)11-34-23-27-26-16(28(23)5)10-33-15-9-7-8-12(2)13(15)3/h7-9H,6,10-11H2,1-5H3,(H2,24,30)(H,25,29)
• InChIKey: JYLDBNSVHDXOES-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 17304736) is ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)sc(C(N)=O)c1C.

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

The InChIKey is JYLDBNSVHDXOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S2/c1-6-32-22(31)18-14(4)19(20(24)30)35-21(18)25-17(29)11-34-23-27-26-16(28(23)5)10-33-15-9-7-8-12(2)13(15)3/h7-9H,6,10-11H2,1-5H3,(H2,24,30)(H,25,29).

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

ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17304736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).