methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

C22H22N4O4S — CID 19583138

IUPACmethyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCOC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C\c3c(C)nn(C)c3C)c(=O)n12
InChIInChI=1S/C22H22N4O4S/c1-11-14(12(2)25(4)24-11)10-16-19(27)26-18-13-8-6-7-9-15(13)30-22(3,23-21(26)31-16)17(18)20(28)29-5/h6-10,17-18H,1-5H3/b16-10-
InChIKeyQWJJUGWLQHRWNT-YBEGLDIGSA-N
MW438.51 g/mol
LogP1.21
Rot. Bonds2

About methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (PubChem CID 19583138) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-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 Namemethyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
PubChem CID19583138
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Namemethyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCOC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C\c3c(C)nn(C)c3C)c(=O)n12
InChIInChI=1S/C22H22N4O4S/c1-11-14(12(2)25(4)24-11)10-16-19(27)26-18-13-8-6-7-9-15(13)30-22(3,23-21(26)31-16)17(18)20(28)29-5/h6-10,17-18H,1-5H3/b16-10-
InChIKeyQWJJUGWLQHRWNT-YBEGLDIGSA-N
XLogP1.21
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-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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Related Compounds

methyl (1R,9R,13Z,16R)-13-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)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 51622081
methyl (1S,9R,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)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 7234205
methyl (1S,9R,13E,16S)-13-[(1,5-dimethylpyrazol-4-yl)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 98648019
ethyl (1S,9R,13E,16R)-13-[(3,5-dimethyl-1-phenylpyrazol-4-yl)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 98648225
methyl (1R,9S,13Z,16R)-9-methyl-13-[(5-methylfuran-2-yl)methylidene]-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 98149119
methyl (9S,13E)-9-methyl-14-oxo-13-(thiophen-2-ylmethylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 17369907
methyl (1S,9R,13Z,16S)-13-[(2-fluorophenyl)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 98149110
methyl (1S,9R,13E,16S)-13-[(2-chlorophenyl)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 98368776
methyl (1S,9R,13Z,16R)-13-[(2-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 98149115
methyl (1S,9S,13Z,16R)-13-[(4-chlorophenyl)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 51707248
methyl 13-[(4-bromophenyl)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 71834053
methyl (13E)-13-[(4-fluorophenyl)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 6105607

Frequently Asked Questions

What is the IUPAC name of methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-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 methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (CID 19583138) is methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-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 methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-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 methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C\c3c(C)nn(C)c3C)c(=O)n12.
What is the InChIKey of methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-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 QWJJUGWLQHRWNT-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-11-14(12(2)25(4)24-11)10-16-19(27)26-18-13-8-6-7-9-15(13)30-22(3,23-21(26)31-16)17(18)20(28)29-5/h6-10,17-18H,1-5H3/b16-10-.
What are the key properties of methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-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 438.51 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-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 19583138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).