ethyl (1S,9R,13E,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

C22H20N2O5S — CID 98669706

IUPACethyl (1S,9R,13E,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
SMILESCCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(C)o3)c(=O)n12
InChIInChI=1S/C22H20N2O5S/c1-4-27-20(26)17-18-14-7-5-6-8-15(14)29-22(17,3)23-21-24(18)19(25)16(30-21)11-13-10-9-12(2)28-13/h5-11,17-18H,4H2,1-3H3/b16-11+/t17-,18+,22+/m0/s1
InChIKeyWMCZGRFOPWCUDG-PFXFWSGPSA-N
MW424.48 g/mol
LogP2.15
Rot. Bonds3

About ethyl (1S,9R,13E,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

ethyl (1S,9R,13E,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 (PubChem CID 98669706) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl (1S,9R,13E,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.

Molecular Properties

Compound Nameethyl (1S,9R,13E,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
PubChem CID98669706
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Nameethyl (1S,9R,13E,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
SMILESCCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(C)o3)c(=O)n12
InChIInChI=1S/C22H20N2O5S/c1-4-27-20(26)17-18-14-7-5-6-8-15(14)29-22(17,3)23-21-24(18)19(25)16(30-21)11-13-10-9-12(2)28-13/h5-11,17-18H,4H2,1-3H3/b16-11+/t17-,18+,22+/m0/s1
InChIKeyWMCZGRFOPWCUDG-PFXFWSGPSA-N
XLogP2.15
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (1S,9R,13E,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 with MolForge

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Related Compounds

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
ethyl (1S,9R,13E,16R)-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 98658978
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 (1S,9R,16S)-13-[[5-(4-bromophenyl)furan-2-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 129444947
methyl 13-[[5-(3-chlorophenyl)furan-2-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 5002952
methyl (1S,9S,13E,16R)-13-[[5-(3-chlorophenyl)furan-2-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 40737743
(1R,9R,13Z,16S)-13-(furan-2-ylmethylidene)-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-carboxamide
CID 98772208
(1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-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-carboxamide
CID 98312051
(13Z)-13-(furan-2-ylmethylidene)-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-carboxamide
CID 53491304
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
(13Z)-13-benzylidene-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-carboxamide
CID 110211084
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,9R,13E,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?
The IUPAC name of ethyl (1S,9R,13E,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 98669706) is ethyl (1S,9R,13E,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.
What is the SMILES notation for ethyl (1S,9R,13E,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?
The canonical SMILES for ethyl (1S,9R,13E,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 is CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(C)o3)c(=O)n12.
What is the InChIKey of ethyl (1S,9R,13E,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?
The InChIKey is WMCZGRFOPWCUDG-PFXFWSGPSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-4-27-20(26)17-18-14-7-5-6-8-15(14)29-22(17,3)23-21-24(18)19(25)16(30-21)11-13-10-9-12(2)28-13/h5-11,17-18H,4H2,1-3H3/b16-11+/t17-,18+,22+/m0/s1.
What are the key properties of ethyl (1S,9R,13E,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?
ethyl (1S,9R,13E,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 has a molecular weight of 424.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,9R,13E,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 is sourced from PubChem (CID 98669706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).