(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

C33H25N3O5S — CID 124538989

IUPAC(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
SMILESCOc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(-c6cc([N+](=O)[O-])ccc6C)o5)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C33H25N3O5S/c1-19-7-11-22(36(38)39)17-27(19)28-16-14-24(41-28)18-29-32(37)35-31(21-8-12-23(40-2)13-9-21)26-15-10-20-5-3-4-6-25(20)30(26)34-33(35)42-29/h3-9,11-14,16-18,31H,10,15H2,1-2H3/b29-18-/t31-/m0/s1
InChIKeyXIXQBFILBHFBQK-DDIUQFJASA-N
MW575.65 g/mol
LogP5.80
Rot. Bonds5

About (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

(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 (PubChem CID 124538989) has the molecular formula C33H25N3O5S and a molecular weight of 575.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124538989
Molecular FormulaC33H25N3O5S
Molecular Weight575.65 g/mol
Exact Mass575.15
IUPAC Name(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
SMILESCOc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(-c6cc([N+](=O)[O-])ccc6C)o5)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C33H25N3O5S/c1-19-7-11-22(36(38)39)17-27(19)28-16-14-24(41-28)18-29-32(37)35-31(21-8-12-23(40-2)13-9-21)26-15-10-20-5-3-4-6-25(20)30(26)34-33(35)42-29/h3-9,11-14,16-18,31H,10,15H2,1-2H3/b29-18-/t31-/m0/s1
InChIKeyXIXQBFILBHFBQK-DDIUQFJASA-N
XLogP5.80
TPSA99.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 55.80
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 (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 with MolForge

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Related Compounds

(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
(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
(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
3-[5-[(E)-[(11R)-11-(4-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 124538965
(11S,14Z)-11-(4-bromophenyl)-14-[[5-(5-chloro-2-methylphenyl)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 124538841
(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
(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)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-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 129442194
(11R,14Z)-11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631049
14-[(3-bromo-4-methylphenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23860945
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(-c6cc([N+](=O)[O-])ccc6C)o5)c(=O)n42)c2ccccc2CC3)cc1.
What is the InChIKey of (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?
The InChIKey is XIXQBFILBHFBQK-DDIUQFJASA-N. The full InChI is InChI=1S/C33H25N3O5S/c1-19-7-11-22(36(38)39)17-27(19)28-16-14-24(41-28)18-29-32(37)35-31(21-8-12-23(40-2)13-9-21)26-15-10-20-5-3-4-6-25(20)30(26)34-33(35)42-29/h3-9,11-14,16-18,31H,10,15H2,1-2H3/b29-18-/t31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 575.65 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124538989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).