(11S,14E)-14-[[5-(2,5-dichlorophenyl)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

C32H22Cl2N2O3S — CID 124538660

IUPAC(11S,14E)-14-[[5-(2,5-dichlorophenyl)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
SMILESCOc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C32H22Cl2N2O3S/c1-38-26-9-5-4-8-22(26)30-23-13-10-18-6-2-3-7-21(18)29(23)35-32-36(30)31(37)28(40-32)17-20-12-15-27(39-20)24-16-19(33)11-14-25(24)34/h2-9,11-12,14-17,30H,10,13H2,1H3/b28-17+/t30-/m1/s1
InChIKeySDOHSTCWZAWYED-ITNPZBTBSA-N
MW585.51 g/mol
LogP6.89
Rot. Bonds4

About (11S,14E)-14-[[5-(2,5-dichlorophenyl)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

(11S,14E)-14-[[5-(2,5-dichlorophenyl)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 (PubChem CID 124538660) has the molecular formula C32H22Cl2N2O3S and a molecular weight of 585.51 g/mol. Its IUPAC name is (11S,14E)-14-[[5-(2,5-dichlorophenyl)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.

Molecular Properties

Compound Name(11S,14E)-14-[[5-(2,5-dichlorophenyl)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
PubChem CID124538660
Molecular FormulaC32H22Cl2N2O3S
Molecular Weight585.51 g/mol
Exact Mass584.07
IUPAC Name(11S,14E)-14-[[5-(2,5-dichlorophenyl)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
SMILESCOc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C32H22Cl2N2O3S/c1-38-26-9-5-4-8-22(26)30-23-13-10-18-6-2-3-7-21(18)29(23)35-32-36(30)31(37)28(40-32)17-20-12-15-27(39-20)24-16-19(33)11-14-25(24)34/h2-9,11-12,14-17,30H,10,13H2,1H3/b28-17+/t30-/m1/s1
InChIKeySDOHSTCWZAWYED-ITNPZBTBSA-N
XLogP6.89
TPSA56.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11S,14E)-14-[[5-(2,5-dichlorophenyl)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 with MolForge

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Related Compounds

(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
(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
(11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-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 124538682
(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
ethyl 4-[5-[(E)-[(11R)-11-(2-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]benzoate
CID 124538662
(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,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
(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
(14Z)-11-(2-chlorophenyl)-14-[(2-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 6311615
(11S,14Z)-14-[(3-iodophenyl)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 124582950
(2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112294

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-14-[[5-(2,5-dichlorophenyl)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?
The IUPAC name of (11S,14E)-14-[[5-(2,5-dichlorophenyl)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 124538660) is (11S,14E)-14-[[5-(2,5-dichlorophenyl)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.
What is the SMILES notation for (11S,14E)-14-[[5-(2,5-dichlorophenyl)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?
The canonical SMILES for (11S,14E)-14-[[5-(2,5-dichlorophenyl)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 is COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n31)c1ccccc1CC2.
What is the InChIKey of (11S,14E)-14-[[5-(2,5-dichlorophenyl)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?
The InChIKey is SDOHSTCWZAWYED-ITNPZBTBSA-N. The full InChI is InChI=1S/C32H22Cl2N2O3S/c1-38-26-9-5-4-8-22(26)30-23-13-10-18-6-2-3-7-21(18)29(23)35-32-36(30)31(37)28(40-32)17-20-12-15-27(39-20)24-16-19(33)11-14-25(24)34/h2-9,11-12,14-17,30H,10,13H2,1H3/b28-17+/t30-/m1/s1.
What are the key properties of (11S,14E)-14-[[5-(2,5-dichlorophenyl)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?
(11S,14E)-14-[[5-(2,5-dichlorophenyl)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 has a molecular weight of 585.51 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14E)-14-[[5-(2,5-dichlorophenyl)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 is sourced from PubChem (CID 124538660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).