methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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

C21H20N4O4S — CID 98223633

IUPACmethyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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
SMILESCCn1nccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@](C)(N=2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H20N4O4S/c1-4-24-12(9-10-22-24)11-15-18(26)25-17-13-7-5-6-8-14(13)29-21(2,23-20(25)30-15)16(17)19(27)28-3/h5-11,16-17H,4H2,1-3H3/b15-11-/t16-,17-,21-/m0/s1
InChIKeyIBFWTLLPWROWPT-UTMLKSJBSA-N
MW424.48 g/mol
LogP1.08
Rot. Bonds3

About methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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

methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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 (PubChem CID 98223633) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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.

Molecular Properties

Compound Namemethyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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
PubChem CID98223633
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Namemethyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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
SMILESCCn1nccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@](C)(N=2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H20N4O4S/c1-4-24-12(9-10-22-24)11-15-18(26)25-17-13-7-5-6-8-14(13)29-21(2,23-20(25)30-15)16(17)19(27)28-3/h5-11,16-17H,4H2,1-3H3/b15-11-/t16-,17-,21-/m0/s1
InChIKeyIBFWTLLPWROWPT-UTMLKSJBSA-N
XLogP1.08
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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 with MolForge

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Related Compounds

(1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 51423405
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 (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,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 (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
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 (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 (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 (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
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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?
The IUPAC name of methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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 98223633) is methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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.
What is the SMILES notation for methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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?
The canonical SMILES for methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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 is CCn1nccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@](C)(N=2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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?
The InChIKey is IBFWTLLPWROWPT-UTMLKSJBSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-4-24-12(9-10-22-24)11-15-18(26)25-17-13-7-5-6-8-14(13)29-21(2,23-20(25)30-15)16(17)19(27)28-3/h5-11,16-17H,4H2,1-3H3/b15-11-/t16-,17-,21-/m0/s1.
What are the key properties of methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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?
methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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 has a molecular weight of 424.48 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,13Z,16R)-13-[(2-ethylpyrazol-3-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 is sourced from PubChem (CID 98223633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).