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

C22H21N5O4S2 — CID 2482846

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

methyl 4,5-dimethyl-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 2482846) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is methyl 4,5-dimethyl-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: methyl 4,5-dimethyl-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: 2482846
• Molecular Formula: C22H21N5O4S2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.10
• IUPAC Name: methyl 4,5-dimethyl-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(C)c3C(=O)OC)nnc12
• InChI: InChI=1S/C22H21N5O4S2/c1-5-10-26-19(29)14-8-6-7-9-15(14)27-21(26)24-25-22(27)32-11-16(28)23-18-17(20(30)31-4)12(2)13(3)33-18/h5-9H,1,10-11H2,2-4H3,(H,23,28)
• InChIKey: CPBZIOWFGMKOHT-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	3.43
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 methyl 4,5-dimethyl-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 methyl 4,5-dimethyl-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 2482846) is methyl 4,5-dimethyl-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 methyl 4,5-dimethyl-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 methyl 4,5-dimethyl-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(C)c3C(=O)OC)nnc12.

What is the InChIKey of methyl 4,5-dimethyl-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 CPBZIOWFGMKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-5-10-26-19(29)14-8-6-7-9-15(14)27-21(26)24-25-22(27)32-11-16(28)23-18-17(20(30)31-4)12(2)13(3)33-18/h5-9H,1,10-11H2,2-4H3,(H,23,28).

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

methyl 4,5-dimethyl-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 483.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4,5-dimethyl-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 2482846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).