ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C27H30N6O5S2 — CID 5213081

About ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 5213081) has the molecular formula C27H30N6O5S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 5213081
• Molecular Formula: C27H30N6O5S2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.17
• IUPAC Name: ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc(C(=O)N(CC)CC)c(C)c3C(=O)OCC)nnc12
• InChI: InChI=1S/C27H30N6O5S2/c1-6-14-32-23(35)17-12-10-11-13-18(17)33-26(32)29-30-27(33)39-15-19(34)28-22-20(25(37)38-9-4)16(5)21(40-22)24(36)31(7-2)8-3/h6,10-13H,1,7-9,14-15H2,2-5H3,(H,28,34)
• InChIKey: MDKIFSFFLRJNAS-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 127.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 5213081) is ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc(C(=O)N(CC)CC)c(C)c3C(=O)OCC)nnc12.

What is the InChIKey of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is MDKIFSFFLRJNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S2/c1-6-14-32-23(35)17-12-10-11-13-18(17)33-26(32)29-30-27(33)39-15-19(34)28-22-20(25(37)38-9-4)16(5)21(40-22)24(36)31(7-2)8-3/h6,10-13H,1,7-9,14-15H2,2-5H3,(H,28,34).

What are the key properties of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 582.71 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 5213081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).