ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C29H27N5O5S2 — CID 2108695

About ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2108695) has the molecular formula C29H27N5O5S2 and a molecular weight of 589.70 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 2108695
• Molecular Formula: C29H27N5O5S2
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.15
• IUPAC Name: ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc3n(-c4c(C)cccc4C)c(=O)c4ccccc4n23)sc(C(C)=O)c1C
• InChI: InChI=1S/C29H27N5O5S2/c1-6-39-27(38)22-17(4)24(18(5)35)41-25(22)30-21(36)14-40-29-32-31-28-33(29)20-13-8-7-12-19(20)26(37)34(28)23-15(2)10-9-11-16(23)3/h7-13H,6,14H2,1-5H3,(H,30,36)
• InChIKey: RMFWAMZIXBKLSX-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 124.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 2108695) is ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc3n(-c4c(C)cccc4C)c(=O)c4ccccc4n23)sc(C(C)=O)c1C.

What is the InChIKey of ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is RMFWAMZIXBKLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S2/c1-6-39-27(38)22-17(4)24(18(5)35)41-25(22)30-21(36)14-40-29-32-31-28-33(29)20-13-8-7-12-19(20)26(37)34(28)23-15(2)10-9-11-16(23)3/h7-13H,6,14H2,1-5H3,(H,30,36).

What are the key properties of ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 589.70 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-2-[[2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2108695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).