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

C26H19ClN2O5S — CID 40737743

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12
InChIInChI=1S/C26H19ClN2O5S/c1-26-21(24(31)32-2)22(17-8-3-4-9-19(17)34-26)29-23(30)20(35-25(29)28-26)13-16-10-11-18(33-16)14-6-5-7-15(27)12-14/h3-13,21-22H,1-2H3/b20-13+/t21-,22+,26-/m0/s1
InChIKeyIIKIHSZGLBORHX-MPCABKEDSA-N
MW506.97 g/mol
LogP3.77
Rot. Bonds3

About 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

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 (PubChem CID 40737743) has the molecular formula C26H19ClN2O5S and a molecular weight of 506.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID40737743
Molecular FormulaC26H19ClN2O5S
Molecular Weight506.97 g/mol
Exact Mass506.07
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12
InChIInChI=1S/C26H19ClN2O5S/c1-26-21(24(31)32-2)22(17-8-3-4-9-19(17)34-26)29-23(30)20(35-25(29)28-26)13-16-10-11-18(33-16)14-6-5-7-15(27)12-14/h3-13,21-22H,1-2H3/b20-13+/t21-,22+,26-/m0/s1
InChIKeyIIKIHSZGLBORHX-MPCABKEDSA-N
XLogP3.77
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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,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 (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,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 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
(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
methyl (13Z)-13-[(3-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 22303460
methyl (1S,9S,13E,16S)-13-[(3-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 42556575
methyl (1S,9R,13E,16S)-13-[(3-iodophenyl)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 98121708
methyl (1S,9R,16R)-13-[(3-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 129442734
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12.
What is the InChIKey of 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?
The InChIKey is IIKIHSZGLBORHX-MPCABKEDSA-N. The full InChI is InChI=1S/C26H19ClN2O5S/c1-26-21(24(31)32-2)22(17-8-3-4-9-19(17)34-26)29-23(30)20(35-25(29)28-26)13-16-10-11-18(33-16)14-6-5-7-15(27)12-14/h3-13,21-22H,1-2H3/b20-13+/t21-,22+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.97 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40737743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).