(11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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

C33H26N2O3S — CID 124539084

IUPAC(11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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
SMILESCOc1ccc([C@H]2C3=C(N=c4s/c(=C\c5c(OC)ccc6ccccc56)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C33H26N2O3S/c1-37-23-15-11-22(12-16-23)31-26-17-13-21-8-4-6-10-25(21)30(26)34-33-35(31)32(36)29(39-33)19-27-24-9-5-3-7-20(24)14-18-28(27)38-2/h3-12,14-16,18-19,31H,13,17H2,1-2H3/b29-19-/t31-/m0/s1
InChIKeyPKVBHICGYCQECZ-HVDVVURSSA-N
MW530.65 g/mol
LogP5.49
Rot. Bonds4

About (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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

(11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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 (PubChem CID 124539084) has the molecular formula C33H26N2O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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.

Molecular Properties

Compound Name(11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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
PubChem CID124539084
Molecular FormulaC33H26N2O3S
Molecular Weight530.65 g/mol
Exact Mass530.17
IUPAC Name(11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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
SMILESCOc1ccc([C@H]2C3=C(N=c4s/c(=C\c5c(OC)ccc6ccccc56)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C33H26N2O3S/c1-37-23-15-11-22(12-16-23)31-26-17-13-21-8-4-6-10-25(21)30(26)34-33-35(31)32(36)29(39-33)19-27-24-9-5-3-7-20(24)14-18-28(27)38-2/h3-12,14-16,18-19,31H,13,17H2,1-2H3/b29-19-/t31-/m0/s1
InChIKeyPKVBHICGYCQECZ-HVDVVURSSA-N
XLogP5.49
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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 with MolForge

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Related Compounds

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
(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
11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 5093167
(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
(11R,14E)-14-[(3-bromo-4,5-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 124538993
(11R)-14-(1H-indol-3-ylmethylidene)-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 129442695
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
(11R,14Z)-11-(4-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 124582889
(11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(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 124597684
14-[[4-(diethylamino)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 23860946
(11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(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 124539042
(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

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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?
The IUPAC name of (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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 124539084) is (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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.
What is the SMILES notation for (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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?
The canonical SMILES for (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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 is COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5c(OC)ccc6ccccc56)c(=O)n42)c2ccccc2CC3)cc1.
What is the InChIKey of (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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?
The InChIKey is PKVBHICGYCQECZ-HVDVVURSSA-N. The full InChI is InChI=1S/C33H26N2O3S/c1-37-23-15-11-22(12-16-23)31-26-17-13-21-8-4-6-10-25(21)30(26)34-33-35(31)32(36)29(39-33)19-27-24-9-5-3-7-20(24)14-18-28(27)38-2/h3-12,14-16,18-19,31H,13,17H2,1-2H3/b29-19-/t31-/m0/s1.
What are the key properties of (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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?
(11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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 has a molecular weight of 530.65 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14Z)-14-[(2-methoxynaphthalen-1-yl)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 is sourced from PubChem (CID 124539084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).