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

C26H19BrN2O5S — CID 129444947

IUPACmethyl (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
SMILESCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1sc(=Cc3ccc(-c4ccc(Br)cc4)o3)c(=O)n12
InChIInChI=1S/C26H19BrN2O5S/c1-26-21(24(31)32-2)22(17-5-3-4-6-19(17)34-26)29-23(30)20(35-25(29)28-26)13-16-11-12-18(33-16)14-7-9-15(27)10-8-14/h3-13,21-22H,1-2H3/t21-,22-,26-/m1/s1
InChIKeyXGFRRPFMXUUNQU-XLGIIRLISA-N
MW551.42 g/mol
LogP3.88
Rot. Bonds3

About 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

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 (PubChem CID 129444947) has the molecular formula C26H19BrN2O5S and a molecular weight of 551.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID129444947
Molecular FormulaC26H19BrN2O5S
Molecular Weight551.42 g/mol
Exact Mass550.02
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1sc(=Cc3ccc(-c4ccc(Br)cc4)o3)c(=O)n12
InChIInChI=1S/C26H19BrN2O5S/c1-26-21(24(31)32-2)22(17-5-3-4-6-19(17)34-26)29-23(30)20(35-25(29)28-26)13-16-11-12-18(33-16)14-7-9-15(27)10-8-14/h3-13,21-22H,1-2H3/t21-,22-,26-/m1/s1
InChIKeyXGFRRPFMXUUNQU-XLGIIRLISA-N
XLogP3.88
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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 (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,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 98647849
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 (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
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 (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 (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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1sc(=Cc3ccc(-c4ccc(Br)cc4)o3)c(=O)n12.
What is the InChIKey of 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?
The InChIKey is XGFRRPFMXUUNQU-XLGIIRLISA-N. The full InChI is InChI=1S/C26H19BrN2O5S/c1-26-21(24(31)32-2)22(17-5-3-4-6-19(17)34-26)29-23(30)20(35-25(29)28-26)13-16-11-12-18(33-16)14-7-9-15(27)10-8-14/h3-13,21-22H,1-2H3/t21-,22-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129444947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).