(11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C38H34N2O5S — CID 98210573

IUPAC(11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccccc1
InChIInChI=1S/C38H34N2O5S/c1-4-44-33-20-25(14-18-31(33)45-23-24-10-6-5-7-11-24)21-34-37(41)40-36(27-16-19-30(42-2)32(22-27)43-3)29-17-15-26-12-8-9-13-28(26)35(29)39-38(40)46-34/h5-14,16,18-22,36H,4,15,17,23H2,1-3H3/b34-21+/t36-/m0/s1
InChIKeyMLKYHWVVBURQCN-DEGAVRALSA-N
MW630.77 g/mol
LogP6.31
Rot. Bonds9

About (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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 98210573) has the molecular formula C38H34N2O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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 CID98210573
Molecular FormulaC38H34N2O5S
Molecular Weight630.77 g/mol
Exact Mass630.22
IUPAC Name(11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccccc1
InChIInChI=1S/C38H34N2O5S/c1-4-44-33-20-25(14-18-31(33)45-23-24-10-6-5-7-11-24)21-34-37(41)40-36(27-16-19-30(42-2)32(22-27)43-3)29-17-15-26-12-8-9-13-28(26)35(29)39-38(40)46-34/h5-14,16,18-22,36H,4,15,17,23H2,1-3H3/b34-21+/t36-/m0/s1
InChIKeyMLKYHWVVBURQCN-DEGAVRALSA-N
XLogP6.31
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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

(11S,14E)-14-[(3-ethoxy-4-phenylmethoxyphenyl)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 124531230
(11S)-14-[(4-ethoxy-3-methoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443136
(11R,14Z)-14-[(3-bromo-4-ethoxy-5-methoxyphenyl)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 124597641
(11R,14Z)-11-(4-bromophenyl)-14-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597399
(11R,14Z)-14-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]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 124597038
11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3669279
(11S,14E)-14-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]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 124597168
[4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-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]-2-methoxyphenyl] acetate
CID 124539221
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-fluorophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631269
[2-bromo-4-[(Z)-[(11R)-11-(3,4-dimethoxyphenyl)-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]-6-ethoxyphenyl] acetate
CID 124597748
(11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-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 124539048
4-[[(11S)-11-(3,4-dimethoxyphenyl)-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]benzoic acid
CID 129441597

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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 98210573) is (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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 CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccccc1.
What is the InChIKey of (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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 MLKYHWVVBURQCN-DEGAVRALSA-N. The full InChI is InChI=1S/C38H34N2O5S/c1-4-44-33-20-25(14-18-31(33)45-23-24-10-6-5-7-11-24)21-34-37(41)40-36(27-16-19-30(42-2)32(22-27)43-3)29-17-15-26-12-8-9-13-28(26)35(29)39-38(40)46-34/h5-14,16,18-22,36H,4,15,17,23H2,1-3H3/b34-21+/t36-/m0/s1.
What are the key properties of (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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 630.77 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14E)-11-(3,4-dimethoxyphenyl)-14-[(3-ethoxy-4-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 98210573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).