(11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C35H28N2O3S — CID 124539016

IUPAC(11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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\c5ccccc5OCc5ccccc5)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C35H28N2O3S/c1-39-27-18-15-25(16-19-27)33-29-20-17-24-11-5-7-13-28(24)32(29)36-35-37(33)34(38)31(41-35)21-26-12-6-8-14-30(26)40-22-23-9-3-2-4-10-23/h2-16,18-19,21,33H,17,20,22H2,1H3/b31-21-/t33-/m0/s1
InChIKeyGYAVAKWLUVCWSA-YWEMJKAQSA-N
MW556.69 g/mol
LogP5.91
Rot. Bonds6

About (11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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-[(2-phenylmethoxyphenyl)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 124539016) has the molecular formula C35H28N2O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is (11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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-[(2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124539016
Molecular FormulaC35H28N2O3S
Molecular Weight556.69 g/mol
Exact Mass556.18
IUPAC Name(11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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\c5ccccc5OCc5ccccc5)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C35H28N2O3S/c1-39-27-18-15-25(16-19-27)33-29-20-17-24-11-5-7-13-28(24)32(29)36-35-37(33)34(38)31(41-35)21-26-12-6-8-14-30(26)40-22-23-9-3-2-4-10-23/h2-16,18-19,21,33H,17,20,22H2,1H3/b31-21-/t33-/m0/s1
InChIKeyGYAVAKWLUVCWSA-YWEMJKAQSA-N
XLogP5.91
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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

(11R,14Z)-14-[[2-[(4-chlorophenyl)methoxy]phenyl]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 124539025
(11R,14E)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)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 124597613
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
(14Z)-14-[[2-[(4-chlorophenyl)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 6522674
(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
(11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129442101
(14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)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 6018652
(11S,14Z)-14-[(2-bromo-5-methoxyphenyl)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 124584780
11-(3-methoxyphenyl)-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 23935444
11-(4-fluorophenyl)-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 23745502
(11S,14Z)-11-phenyl-14-[(2-phenylmethoxynaphthalen-1-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 124539338
11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23832512

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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-[(2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124539016) is (11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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-[(2-phenylmethoxyphenyl)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-[(2-phenylmethoxyphenyl)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\c5ccccc5OCc5ccccc5)c(=O)n42)c2ccccc2CC3)cc1.
What is the InChIKey of (11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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 GYAVAKWLUVCWSA-YWEMJKAQSA-N. The full InChI is InChI=1S/C35H28N2O3S/c1-39-27-18-15-25(16-19-27)33-29-20-17-24-11-5-7-13-28(24)32(29)36-35-37(33)34(38)31(41-35)21-26-12-6-8-14-30(26)40-22-23-9-3-2-4-10-23/h2-16,18-19,21,33H,17,20,22H2,1H3/b31-21-/t33-/m0/s1.
What are the key properties of (11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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-[(2-phenylmethoxyphenyl)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 556.69 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)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 124539016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).