2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile

C37H28ClN3O3S — CID 4040195

IUPAC2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccccc1C#N
InChIInChI=1S/C37H28ClN3O3S/c1-2-43-32-19-23(15-18-31(32)44-22-26-11-4-3-10-25(26)21-39)20-33-36(42)41-35(28-13-7-8-14-30(28)38)29-17-16-24-9-5-6-12-27(24)34(29)40-37(41)45-33/h3-15,18-20,35H,2,16-17,22H2,1H3
InChIKeyCEAFYAOTGKQPNE-UHFFFAOYSA-N
MW630.17 g/mol
LogP6.82
Rot. Bonds7

About 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile

2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 4040195) has the molecular formula C37H28ClN3O3S and a molecular weight of 630.17 g/mol. Its IUPAC name is 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile
PubChem CID4040195
Molecular FormulaC37H28ClN3O3S
Molecular Weight630.17 g/mol
Exact Mass629.15
IUPAC Name2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccccc1C#N
InChIInChI=1S/C37H28ClN3O3S/c1-2-43-32-19-23(15-18-31(32)44-22-26-11-4-3-10-25(26)21-39)20-33-36(42)41-35(28-13-7-8-14-30(28)38)29-17-16-24-9-5-6-12-27(24)34(29)40-37(41)45-33/h3-15,18-20,35H,2,16-17,22H2,1H3
InChIKeyCEAFYAOTGKQPNE-UHFFFAOYSA-N
XLogP6.82
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.17
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[4-[(E)-[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile
CID 21214710
(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
(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
(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
(11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-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 124597037
(11R,14Z)-14-[(3-bromo-4-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 2069140
14-[(3-bromo-4-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 4293447
(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
(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
(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,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
(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 124539280

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile (CID 4040195) is 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is CEAFYAOTGKQPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28ClN3O3S/c1-2-43-32-19-23(15-18-31(32)44-22-26-11-4-3-10-25(26)21-39)20-33-36(42)41-35(28-13-7-8-14-30(28)38)29-17-16-24-9-5-6-12-27(24)34(29)40-37(41)45-33/h3-15,18-20,35H,2,16-17,22H2,1H3.
What are the key properties of 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile?
2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 630.17 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[11-(2-chlorophenyl)-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-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 4040195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).