5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one

C41H30N4O5S — CID 134613013

IUPAC5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one
SMILESCOc1ccc(C2C3=C(N=c4sc(=Cc5cn(-c6ccccc6)nc5-c5cc6ccccc6oc5=O)c(=O)n42)c2ccc(OC)cc2CC3)cc1
InChIInChI=1S/C41H30N4O5S/c1-48-29-15-12-24(13-16-29)38-32-18-14-25-20-30(49-2)17-19-31(25)37(32)42-41-45(38)39(46)35(51-41)22-27-23-44(28-9-4-3-5-10-28)43-36(27)33-21-26-8-6-7-11-34(26)50-40(33)47/h3-13,15-17,19-23,38H,14,18H2,1-2H3
InChIKeySOWXOVFNOOJFPP-UHFFFAOYSA-N
MW690.78 g/mol
LogP6.30
Rot. Bonds6

About 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one

5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one (PubChem CID 134613013) has the molecular formula C41H30N4O5S and a molecular weight of 690.78 g/mol. Its IUPAC name is 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one.

Molecular Properties

Compound Name5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one
PubChem CID134613013
Molecular FormulaC41H30N4O5S
Molecular Weight690.78 g/mol
Exact Mass690.19
IUPAC Name5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one
SMILESCOc1ccc(C2C3=C(N=c4sc(=Cc5cn(-c6ccccc6)nc5-c5cc6ccccc6oc5=O)c(=O)n42)c2ccc(OC)cc2CC3)cc1
InChIInChI=1S/C41H30N4O5S/c1-48-29-15-12-24(13-16-29)38-32-18-14-25-20-30(49-2)17-19-31(25)37(32)42-41-45(38)39(46)35(51-41)22-27-23-44(28-9-4-3-5-10-28)43-36(27)33-21-26-8-6-7-11-34(26)50-40(33)47/h3-13,15-17,19-23,38H,14,18H2,1-2H3
InChIKeySOWXOVFNOOJFPP-UHFFFAOYSA-N
XLogP6.30
TPSA100.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.78
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one?
The IUPAC name of 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one (CID 134613013) is 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one.
What is the SMILES notation for 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one?
The canonical SMILES for 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one is COc1ccc(C2C3=C(N=c4sc(=Cc5cn(-c6ccccc6)nc5-c5cc6ccccc6oc5=O)c(=O)n42)c2ccc(OC)cc2CC3)cc1.
What is the InChIKey of 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one?
The InChIKey is SOWXOVFNOOJFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O5S/c1-48-29-15-12-24(13-16-29)38-32-18-14-25-20-30(49-2)17-19-31(25)37(32)42-41-45(38)39(46)35(51-41)22-27-23-44(28-9-4-3-5-10-28)43-36(27)33-21-26-8-6-7-11-34(26)50-40(33)47/h3-13,15-17,19-23,38H,14,18H2,1-2H3.
What are the key properties of 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one?
5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one has a molecular weight of 690.78 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-11-(4-methoxyphenyl)-14-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,16-pentaen-13-one is sourced from PubChem (CID 134613013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).