(11R,14E)-14-[(5-bromofuran-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

C27H21BrN2O4S — CID 98155716

IUPAC(11R,14E)-14-[(5-bromofuran-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
SMILESCOc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5ccc(Br)o5)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C27H21BrN2O4S/c1-32-16-8-11-21(33-2)20(13-16)25-19-10-7-15-5-3-4-6-18(15)24(19)29-27-30(25)26(31)22(35-27)14-17-9-12-23(28)34-17/h3-6,8-9,11-14,25H,7,10H2,1-2H3/b22-14+/t25-/m1/s1
InChIKeyFAXGASYFRGCUPS-BLJGQIRFSA-N
MW549.45 g/mol
LogP4.69
Rot. Bonds4

About (11R,14E)-14-[(5-bromofuran-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

(11R,14E)-14-[(5-bromofuran-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 (PubChem CID 98155716) has the molecular formula C27H21BrN2O4S and a molecular weight of 549.45 g/mol. Its IUPAC name is (11R,14E)-14-[(5-bromofuran-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.

Molecular Properties

Compound Name(11R,14E)-14-[(5-bromofuran-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
PubChem CID98155716
Molecular FormulaC27H21BrN2O4S
Molecular Weight549.45 g/mol
Exact Mass548.04
IUPAC Name(11R,14E)-14-[(5-bromofuran-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
SMILESCOc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5ccc(Br)o5)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C27H21BrN2O4S/c1-32-16-8-11-21(33-2)20(13-16)25-19-10-7-15-5-3-4-6-18(15)24(19)29-27-30(25)26(31)22(35-27)14-17-9-12-23(28)34-17/h3-6,8-9,11-14,25H,7,10H2,1-2H3/b22-14+/t25-/m1/s1
InChIKeyFAXGASYFRGCUPS-BLJGQIRFSA-N
XLogP4.69
TPSA65.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (11R,14E)-14-[(5-bromofuran-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 with MolForge

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Related Compounds

11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23944710
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
(14E)-11-(2,5-dimethoxyphenyl)-14-[(4-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6116996
(11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129440606
(14Z)-11-(2-methoxyphenyl)-14-[(3-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 44838454
(11R,14Z)-14-[(3-bromo-4-methoxyphenyl)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 124631073
14-[(2,5-dimethoxyphenyl)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 23832496
(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
(11R,14Z)-14-[(3,5-dibromo-4-methoxyphenyl)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 124596617
(14Z)-14-[(4-bromophenyl)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 44838464
(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

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[(5-bromofuran-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?
The IUPAC name of (11R,14E)-14-[(5-bromofuran-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 98155716) is (11R,14E)-14-[(5-bromofuran-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.
What is the SMILES notation for (11R,14E)-14-[(5-bromofuran-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?
The canonical SMILES for (11R,14E)-14-[(5-bromofuran-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 is COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5ccc(Br)o5)c(=O)n42)c2ccccc2CC3)c1.
What is the InChIKey of (11R,14E)-14-[(5-bromofuran-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?
The InChIKey is FAXGASYFRGCUPS-BLJGQIRFSA-N. The full InChI is InChI=1S/C27H21BrN2O4S/c1-32-16-8-11-21(33-2)20(13-16)25-19-10-7-15-5-3-4-6-18(15)24(19)29-27-30(25)26(31)22(35-27)14-17-9-12-23(28)34-17/h3-6,8-9,11-14,25H,7,10H2,1-2H3/b22-14+/t25-/m1/s1.
What are the key properties of (11R,14E)-14-[(5-bromofuran-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?
(11R,14E)-14-[(5-bromofuran-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 has a molecular weight of 549.45 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-14-[(5-bromofuran-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 is sourced from PubChem (CID 98155716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).