(1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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

C27H20Cl2N2O5S — CID 98661118

IUPAC(1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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
SMILESCC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(COc4cccc(Cl)c4Cl)o3)c(=O)n12
InChIInChI=1S/C27H20Cl2N2O5S/c1-14(32)22-24-17-6-3-4-8-19(17)36-27(22,2)30-26-31(24)25(33)21(37-26)12-15-10-11-16(35-15)13-34-20-9-5-7-18(28)23(20)29/h3-12,22,24H,13H2,1-2H3/b21-12+/t22-,24+,27+/m0/s1
InChIKeyJICIUTSOEUDUOM-NTIQLZEYSA-N
MW555.44 g/mol
LogP4.75
Rot. Bonds5

About (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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

(1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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 (PubChem CID 98661118) has the molecular formula C27H20Cl2N2O5S and a molecular weight of 555.44 g/mol. Its IUPAC name is (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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.

Molecular Properties

Compound Name(1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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
PubChem CID98661118
Molecular FormulaC27H20Cl2N2O5S
Molecular Weight555.44 g/mol
Exact Mass554.05
IUPAC Name(1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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
SMILESCC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(COc4cccc(Cl)c4Cl)o3)c(=O)n12
InChIInChI=1S/C27H20Cl2N2O5S/c1-14(32)22-24-17-6-3-4-8-19(17)36-27(22,2)30-26-31(24)25(33)21(37-26)12-15-10-11-16(35-15)13-34-20-9-5-7-18(28)23(20)29/h3-12,22,24H,13H2,1-2H3/b21-12+/t22-,24+,27+/m0/s1
InChIKeyJICIUTSOEUDUOM-NTIQLZEYSA-N
XLogP4.75
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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 with MolForge

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Related Compounds

(13E)-16-acetyl-13-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-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 6209284
(1S,9R,13E,16S)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-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 98669732
(1S,9S,13E,16R)-16-acetyl-13-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-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 98206740
(1S,9R,16S)-16-acetyl-13-[[5-(2-chlorophenyl)furan-2-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 129444459
(1R,9S,13E,16R)-16-acetyl-13-[(2-chlorophenyl)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 98474494
methyl 13-[[5-[(3-chloro-4-fluorophenoxy)methyl]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 4773103
(1R,9S,13Z,16R)-16-acetyl-13-benzylidene-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 98149127
(1S,9S,13Z,16R)-16-acetyl-13-[(2-hydroxy-3-methoxyphenyl)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 41300843
(1R,9R,13Z,16S)-16-acetyl-13-[(2-methoxyphenyl)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 25277994
(1S,9R,13Z,16R)-16-acetyl-13-[(4-fluorophenyl)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 98399328
(1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]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 129443890
(1R,9S,13Z,16R)-16-acetyl-9-methyl-13-(1H-pyrrol-2-ylmethylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98206717

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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?
The IUPAC name of (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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 98661118) is (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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.
What is the SMILES notation for (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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?
The canonical SMILES for (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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 is CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(COc4cccc(Cl)c4Cl)o3)c(=O)n12.
What is the InChIKey of (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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?
The InChIKey is JICIUTSOEUDUOM-NTIQLZEYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O5S/c1-14(32)22-24-17-6-3-4-8-19(17)36-27(22,2)30-26-31(24)25(33)21(37-26)12-15-10-11-16(35-15)13-34-20-9-5-7-18(28)23(20)29/h3-12,22,24H,13H2,1-2H3/b21-12+/t22-,24+,27+/m0/s1.
What are the key properties of (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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?
(1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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 has a molecular weight of 555.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13E,16S)-16-acetyl-13-[[5-[(2,3-dichlorophenoxy)methyl]furan-2-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 is sourced from PubChem (CID 98661118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).