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

C24H26N6O4S — CID 2871530

IUPACethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
SMILESC=CCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc21
InChIInChI=1S/C24H26N6O4S/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/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3,(H2,25,26,33)
InChIKeyJFALAINVINKKTI-UHFFFAOYSA-N
MW494.58 g/mol
LogP3.78
Rot. Bonds12

About ethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[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-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate (PubChem CID 2871530) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is ethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
PubChem CID2871530
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Nameethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
SMILESC=CCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc21
InChIInChI=1S/C24H26N6O4S/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/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3,(H2,25,26,33)
InChIKeyJFALAINVINKKTI-UHFFFAOYSA-N
XLogP3.78
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate with MolForge

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Related Compounds

Ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6401440
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]thio}acetamide
CID 2894008
ethyl 6-oxo-6-(2-oxo-5-{[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]methyl}-2,3-dihydro-1H-imidazol-4-yl)hexanoate
CID 2963035
2-[8-Methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 3227815
N-Cyclopentyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3151833
[3-({2-oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl}sulfanyl)-5H-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 5292658
2-[(5-Ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-phenylethanone
CID 2894525
ethyl [5-({[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 2918375
N-(4-acetamidophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 2938366
diethyl [(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]malonate
CID 2939456
N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 2944948
ethyl [5-({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]butanoyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 2963030

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[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-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate (CID 2871530) is ethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[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-prop-2-enyl-[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-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate is C=CCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc21.
What is the InChIKey of ethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate?
The InChIKey is JFALAINVINKKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S/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/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3,(H2,25,26,33).
What are the key properties of ethyl 6-oxo-6-[2-oxo-5-[(5-prop-2-enyl-[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-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate has a molecular weight of 494.58 g/mol, XLogP of 3.78, 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-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate is sourced from PubChem (CID 2871530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).