ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate

C21H24N4O3S — CID 60600591

IUPACethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C21H24N4O3S/c1-3-28-20(27)14(2)29-21-22-18-17(16-12-8-5-9-13-24(16)21)19(26)25(23-18)15-10-6-4-7-11-15/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3
InChIKeyLPRWLMFJWFNZAR-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.30
Rot. Bonds5

About ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate

ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate (PubChem CID 60600591) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate
PubChem CID60600591
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nameethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C21H24N4O3S/c1-3-28-20(27)14(2)29-21-22-18-17(16-12-8-5-9-13-24(16)21)19(26)25(23-18)15-10-6-4-7-11-15/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3
InChIKeyLPRWLMFJWFNZAR-UHFFFAOYSA-N
XLogP3.30
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate (CID 60600591) is ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2.
What is the InChIKey of ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate?
The InChIKey is LPRWLMFJWFNZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-28-20(27)14(2)29-21-22-18-17(16-12-8-5-9-13-24(16)21)19(26)25(23-18)15-10-6-4-7-11-15/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3.
What are the key properties of ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate?
ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate has a molecular weight of 412.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate is sourced from PubChem (CID 60600591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).