ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate

C23H23N5O3S — CID 1177919

IUPACethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate
SMILESC=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(C(=O)OCC)cc4)nnc12)CCCC3
InChIInChI=1S/C23H23N5O3S/c1-3-13-27-19(29)18-16-7-5-6-8-17(16)32-20(18)28-22(25-26-23(27)28)24-15-11-9-14(10-12-15)21(30)31-4-2/h3,9-12H,1,4-8,13H2,2H3,(H,24,25)
InChIKeyMBMWWGYQQQOGML-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.09
Rot. Bonds6

About ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate

ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate (PubChem CID 1177919) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate
PubChem CID1177919
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Nameethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate
SMILESC=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(C(=O)OCC)cc4)nnc12)CCCC3
InChIInChI=1S/C23H23N5O3S/c1-3-13-27-19(29)18-16-7-5-6-8-17(16)32-20(18)28-22(25-26-23(27)28)24-15-11-9-14(10-12-15)21(30)31-4-2/h3,9-12H,1,4-8,13H2,2H3,(H,24,25)
InChIKeyMBMWWGYQQQOGML-UHFFFAOYSA-N
XLogP4.09
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate (CID 1177919) is ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate is C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(C(=O)OCC)cc4)nnc12)CCCC3.
What is the InChIKey of ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate?
The InChIKey is MBMWWGYQQQOGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-13-27-19(29)18-16-7-5-6-8-17(16)32-20(18)28-22(25-26-23(27)28)24-15-11-9-14(10-12-15)21(30)31-4-2/h3,9-12H,1,4-8,13H2,2H3,(H,24,25).
What are the key properties of ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate?
ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate has a molecular weight of 449.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8-oxo-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)amino]benzoate is sourced from PubChem (CID 1177919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).