ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C24H26N4O4S — CID 17390448

IUPACethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESC=C/C=C\SCC(=O)/N=c1/c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C24H26N4O4S/c1-5-8-13-33-15-19(29)25-22-18(24(31)32-7-3)14-17-21(27(22)11-6-2)26-20-16(4)10-9-12-28(20)23(17)30/h5,8-10,12-14H,1,6-7,11,15H2,2-4H3/b13-8-,25-22-
InChIKeyDYFMBJOOVMSOMP-BTBHFYAUSA-N
MW466.56 g/mol
LogP3.40
Rot. Bonds8

About ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 17390448) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID17390448
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Nameethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESC=C/C=C\SCC(=O)/N=c1/c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C24H26N4O4S/c1-5-8-13-33-15-19(29)25-22-18(24(31)32-7-3)14-17-21(27(22)11-6-2)26-20-16(4)10-9-12-28(20)23(17)30/h5,8-10,12-14H,1,6-7,11,15H2,2-4H3/b13-8-,25-22-
InChIKeyDYFMBJOOVMSOMP-BTBHFYAUSA-N
XLogP3.40
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Related Compounds

ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2008816
ethyl 6-acetylimino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3814953
ethyl 6-(2-bromobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2019251
ethyl 6-(2,6-difluorobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2000850
ethyl 7-butyl-11-methyl-6-(2-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2016671
ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2026914
ethyl 11-methyl-2-oxo-7-pentyl-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2030910
ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2012120
ethyl 6-(3,5-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3379222
ethyl 6-(4-tert-butylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2044424
ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2014066
ethyl 11-methyl-2-oxo-6-[(E)-3-phenylprop-2-enoyl]imino-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2020567

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 17390448) is ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is C=C/C=C\SCC(=O)/N=c1/c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1CCC.
What is the InChIKey of ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is DYFMBJOOVMSOMP-BTBHFYAUSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-5-8-13-33-15-19(29)25-22-18(24(31)32-7-3)14-17-21(27(22)11-6-2)26-20-16(4)10-9-12-28(20)23(17)30/h5,8-10,12-14H,1,6-7,11,15H2,2-4H3/b13-8-,25-22-.
What are the key properties of ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(1Z)-buta-1,3-dienyl]sulfanylacetyl]imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 17390448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).