(11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C29H21I2N3O4S — CID 124600198

IUPAC(11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1I
InChIInChI=1S/C29H21I2N3O4S/c1-2-38-27-22(30)12-16(13-23(27)31)14-24-28(35)33-26(18-7-5-8-19(15-18)34(36)37)21-11-10-17-6-3-4-9-20(17)25(21)32-29(33)39-24/h3-9,12-15,26H,2,10-11H2,1H3/b24-14+/t26-/m0/s1
InChIKeyMPSOESKMBRVRBE-KEQCBNTKSA-N
MW761.38 g/mol
LogP5.83
Rot. Bonds5

About (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124600198) has the molecular formula C29H21I2N3O4S and a molecular weight of 761.38 g/mol. Its IUPAC name is (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124600198
Molecular FormulaC29H21I2N3O4S
Molecular Weight761.38 g/mol
Exact Mass760.93
IUPAC Name(11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1I
InChIInChI=1S/C29H21I2N3O4S/c1-2-38-27-22(30)12-16(13-23(27)31)14-24-28(35)33-26(18-7-5-8-19(15-18)34(36)37)21-11-10-17-6-3-4-9-20(17)25(21)32-29(33)39-24/h3-9,12-15,26H,2,10-11H2,1H3/b24-14+/t26-/m0/s1
InChIKeyMPSOESKMBRVRBE-KEQCBNTKSA-N
XLogP5.83
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.38
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-iodo-6-methoxy-4-[(E)-[(11R)-11-(3-nitrophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate
CID 124600136
(11R,14Z)-14-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 99686287
14-[(4-fluorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23944695
(11S,14Z)-14-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2720656
(11R,14Z)-14-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2720658
11-(3-nitrophenyl)-14-[(4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774661
(11R,14E)-14-[(3-bromo-4-methylphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631067
[2-ethoxy-6-iodo-4-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate
CID 124597831
(14E)-14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6057852
(11S,14E)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631283
(11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531400
(11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124586885

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124600198) is (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1I.
What is the InChIKey of (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is MPSOESKMBRVRBE-KEQCBNTKSA-N. The full InChI is InChI=1S/C29H21I2N3O4S/c1-2-38-27-22(30)12-16(13-23(27)31)14-24-28(35)33-26(18-7-5-8-19(15-18)34(36)37)21-11-10-17-6-3-4-9-20(17)25(21)32-29(33)39-24/h3-9,12-15,26H,2,10-11H2,1H3/b24-14+/t26-/m0/s1.
What are the key properties of (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 761.38 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14E)-14-[(4-ethoxy-3,5-diiodophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124600198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).