ethyl 4-ethyl-5-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

C24H25N5O4S2 — CID 2102643

About ethyl 4-ethyl-5-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 4-ethyl-5-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 2102643) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is ethyl 4-ethyl-5-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 4-ethyl-5-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: 2102643
• Molecular Formula: C24H25N5O4S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.13
• IUPAC Name: ethyl 4-ethyl-5-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)c(CC)c3C(=O)OCC)nnc12
• InChI: InChI=1S/C24H25N5O4S2/c1-5-12-28-21(31)16-10-8-9-11-17(16)29-23(28)26-27-24(29)34-13-18(30)25-20-19(22(32)33-7-3)15(6-2)14(4)35-20/h5,8-11H,1,6-7,12-13H2,2-4H3,(H,25,30)
• InChIKey: YZLURJSJGGIYKT-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-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 4-ethyl-5-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 2102643) is ethyl 4-ethyl-5-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 4-ethyl-5-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 4-ethyl-5-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)c(CC)c3C(=O)OCC)nnc12.

What is the InChIKey of ethyl 4-ethyl-5-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 YZLURJSJGGIYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-5-12-28-21(31)16-10-8-9-11-17(16)29-23(28)26-27-24(29)34-13-18(30)25-20-19(22(32)33-7-3)15(6-2)14(4)35-20/h5,8-11H,1,6-7,12-13H2,2-4H3,(H,25,30).

What are the key properties of ethyl 4-ethyl-5-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 4-ethyl-5-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 511.63 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-5-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 2102643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).