ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

C24H22N2O5S — CID 5293806

IUPACethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCCOC(=O)C1C2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)cc3)c(=O)n12
InChIInChI=1S/C24H22N2O5S/c1-4-30-22(28)19-20-16-7-5-6-8-17(16)31-24(19,2)25-23-26(20)21(27)18(32-23)13-14-9-11-15(29-3)12-10-14/h5-13,19-20H,4H2,1-3H3/b18-13+/t19?,20?,24-/m0/s1
InChIKeyBPFRHTXENDSDQK-QWFMHKDGSA-N
MW450.52 g/mol
LogP2.26
Rot. Bonds4

About ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (PubChem CID 5293806) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

Molecular Properties

Compound Nameethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
PubChem CID5293806
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Nameethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCCOC(=O)C1C2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)cc3)c(=O)n12
InChIInChI=1S/C24H22N2O5S/c1-4-30-22(28)19-20-16-7-5-6-8-17(16)31-24(19,2)25-23-26(20)21(27)18(32-23)13-14-9-11-15(29-3)12-10-14/h5-13,19-20H,4H2,1-3H3/b18-13+/t19?,20?,24-/m0/s1
InChIKeyBPFRHTXENDSDQK-QWFMHKDGSA-N
XLogP2.26
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The IUPAC name of ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (CID 5293806) is ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.
What is the SMILES notation for ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The canonical SMILES for ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is CCOC(=O)C1C2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)cc3)c(=O)n12.
What is the InChIKey of ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The InChIKey is BPFRHTXENDSDQK-QWFMHKDGSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-4-30-22(28)19-20-16-7-5-6-8-17(16)31-24(19,2)25-23-26(20)21(27)18(32-23)13-14-9-11-15(29-3)12-10-14/h5-13,19-20H,4H2,1-3H3/b18-13+/t19?,20?,24-/m0/s1.
What are the key properties of ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9S,13E)-13-[(4-methoxyphenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is sourced from PubChem (CID 5293806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).