(11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C32H22ClN3O5S — CID 124531381

IUPAC(11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccc([N+](=O)[O-])cc6Cl)o5)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C32H22ClN3O5S/c1-40-21-7-4-6-19(15-21)30-25-12-9-18-5-2-3-8-23(18)29(25)34-32-35(30)31(37)28(42-32)17-22-11-14-27(41-22)24-13-10-20(36(38)39)16-26(24)33/h2-8,10-11,13-17,30H,9,12H2,1H3/b28-17+/t30-/m1/s1
InChIKeyHQWZXLDRGSPMPD-ITNPZBTBSA-N
MW596.06 g/mol
LogP6.15
Rot. Bonds5

About (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124531381) has the molecular formula C32H22ClN3O5S and a molecular weight of 596.06 g/mol. Its IUPAC name is (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-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(11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124531381
Molecular FormulaC32H22ClN3O5S
Molecular Weight596.06 g/mol
Exact Mass595.10
IUPAC Name(11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccc([N+](=O)[O-])cc6Cl)o5)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C32H22ClN3O5S/c1-40-21-7-4-6-19(15-21)30-25-12-9-18-5-2-3-8-23(18)29(25)34-32-35(30)31(37)28(42-32)17-22-11-14-27(41-22)24-13-10-20(36(38)39)16-26(24)33/h2-8,10-11,13-17,30H,9,12H2,1H3/b28-17+/t30-/m1/s1
InChIKeyHQWZXLDRGSPMPD-ITNPZBTBSA-N
XLogP6.15
TPSA99.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.06
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

(11S,14Z)-11-(4-methoxyphenyl)-14-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124538989
(11R,14Z)-14-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597625
(11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]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 124531137
3-[5-[(E)-[(11R)-11-(3-methoxyphenyl)-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]furan-2-yl]benzoic acid
CID 124531218
(14Z)-14-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(2,5-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6515001
14-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(2,5-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3542872
(11R,14E)-14-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597631
(11S,14E)-11-(4-fluorophenyl)-14-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531160
(11S,14E)-14-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124538664
(11S,14E)-11-(2-chlorophenyl)-14-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 99666296
(11R,14Z)-11-(2-methoxyphenyl)-14-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124581413
(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

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-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 (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124531381) is (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-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 (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-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 (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(-c6ccc([N+](=O)[O-])cc6Cl)o5)c(=O)n42)c2ccccc2CC3)c1.
What is the InChIKey of (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-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 HQWZXLDRGSPMPD-ITNPZBTBSA-N. The full InChI is InChI=1S/C32H22ClN3O5S/c1-40-21-7-4-6-19(15-21)30-25-12-9-18-5-2-3-8-23(18)29(25)34-32-35(30)31(37)28(42-32)17-22-11-14-27(41-22)24-13-10-20(36(38)39)16-26(24)33/h2-8,10-11,13-17,30H,9,12H2,1H3/b28-17+/t30-/m1/s1.
What are the key properties of (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-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 596.06 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-14-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-11-(3-methoxyphenyl)-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 124531381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).