ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate

C24H28N6O4S — CID 5290139

About ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate

ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate (PubChem CID 5290139) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
• PubChem CID: 5290139
• Molecular Formula: C24H28N6O4S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.19
• IUPAC Name: ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
• SMILES: CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3ccccc3n(C(C)C)c2n1
• InChI: InChI=1S/C24H28N6O4S/c1-4-34-19(32)12-8-7-11-18(31)21-16(25-23(33)26-21)13-35-24-27-22-20(28-29-24)15-9-5-6-10-17(15)30(22)14(2)3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H2,25,26,33)
• InChIKey: LZYVRKCGRKKISI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 135.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate?

The IUPAC name of ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate (CID 5290139) is ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate.

What is the SMILES notation for ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate?

The canonical SMILES for ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate is CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3ccccc3n(C(C)C)c2n1.

What is the InChIKey of ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate?

The InChIKey is LZYVRKCGRKKISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-4-34-19(32)12-8-7-11-18(31)21-16(25-23(33)26-21)13-35-24-27-22-20(28-29-24)15-9-5-6-10-17(15)30(22)14(2)3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H2,25,26,33).

What are the key properties of ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate?

ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate has a molecular weight of 496.59 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate is sourced from PubChem (CID 5290139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).