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

C24H28N6O4S — CID 2963035

About ethyl 6-oxo-6-[2-oxo-5-[(5-propyl-[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-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate (PubChem CID 2963035) 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-propyl-[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-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
• PubChem CID: 2963035
• Molecular Formula: C24H28N6O4S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.19
• IUPAC Name: ethyl 6-oxo-6-[2-oxo-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
• SMILES: CCCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc21
• InChI: InChI=1S/C24H28N6O4S/c1-3-13-30-17-10-6-5-9-15(17)20-22(30)27-24(29-28-20)35-14-16-21(26-23(33)25-16)18(31)11-7-8-12-19(32)34-4-2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H2,25,26,33)
• InChIKey: BRMZSYVDBJDZBU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 135.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	4.00
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-propyl-[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-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate (CID 2963035) is ethyl 6-oxo-6-[2-oxo-5-[(5-propyl-[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-propyl-[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-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate is CCCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc21.

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

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

What are the key properties of ethyl 6-oxo-6-[2-oxo-5-[(5-propyl-[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-propyl-[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 4.00, 12 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-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate is sourced from PubChem (CID 2963035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).