(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

C37H31ClN2O4S — CID 124597038

IUPAC(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
SMILESCCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C37H31ClN2O4S/c1-3-43-32-20-24(14-19-31(32)44-22-23-12-16-26(38)17-13-23)21-33-36(41)40-35(28-10-6-7-11-30(28)42-2)29-18-15-25-8-4-5-9-27(25)34(29)39-37(40)45-33/h4-14,16-17,19-21,35H,3,15,18,22H2,1-2H3/b33-21-/t35-/m0/s1
InChIKeyMUHYJWOPPLCLMJ-PECNEJNESA-N
MW635.18 g/mol
LogP6.96
Rot. Bonds8

About (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

(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 (PubChem CID 124597038) has the molecular formula C37H31ClN2O4S and a molecular weight of 635.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124597038
Molecular FormulaC37H31ClN2O4S
Molecular Weight635.18 g/mol
Exact Mass634.17
IUPAC Name(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
SMILESCCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C37H31ClN2O4S/c1-3-43-32-20-24(14-19-31(32)44-22-23-12-16-26(38)17-13-23)21-33-36(41)40-35(28-10-6-7-11-30(28)42-2)29-18-15-25-8-4-5-9-27(25)34(29)39-37(40)45-33/h4-14,16-17,19-21,35H,3,15,18,22H2,1-2H3/b33-21-/t35-/m0/s1
InChIKeyMUHYJWOPPLCLMJ-PECNEJNESA-N
XLogP6.96
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.18
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(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
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)-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
(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
(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)-14-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124600147
(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
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
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
(11S,14E)-14-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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 124597117

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is MUHYJWOPPLCLMJ-PECNEJNESA-N. The full InChI is InChI=1S/C37H31ClN2O4S/c1-3-43-32-20-24(14-19-31(32)44-22-23-12-16-26(38)17-13-23)21-33-36(41)40-35(28-10-6-7-11-30(28)42-2)29-18-15-25-8-4-5-9-27(25)34(29)39-37(40)45-33/h4-14,16-17,19-21,35H,3,15,18,22H2,1-2H3/b33-21-/t35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 635.18 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124597038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).