11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C23H18N4O2S — CID 3561832

IUPAC11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1cccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2cccs2)c1
InChIInChI=1S/C23H18N4O2S/c1-28-15-7-4-6-14(12-15)21-19-20(26-23-24-13-25-27(21)23)16-8-2-3-9-17(16)29-22(19)18-10-5-11-30-18/h2-13,21-22H,1H3,(H,24,25,26)
InChIKeyMCAJAZHGTAIUBK-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.91
Rot. Bonds3

About 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3561832) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3561832
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1cccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2cccs2)c1
InChIInChI=1S/C23H18N4O2S/c1-28-15-7-4-6-14(12-15)21-19-20(26-23-24-13-25-27(21)23)16-8-2-3-9-17(16)29-22(19)18-10-5-11-30-18/h2-13,21-22H,1H3,(H,24,25,26)
InChIKeyMCAJAZHGTAIUBK-UHFFFAOYSA-N
XLogP4.91
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

(9R,11S)-11-(3-methoxyphenyl)-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136688889
(9S,11R)-9-thiophen-2-yl-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145970
(9R,11S)-4-methoxy-11-(4-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 137077663
(9S,11S)-9-(4-chlorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667613
(9S,11S)-11-(4-methylphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 987427
(9R,11R)-11-(4-methylphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 987426
(9R,11R)-9-(2-fluorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667815
11-(3-methoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 5254538
(9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136723035
(9S,11S)-9-(4-ethoxyphenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136754934
(9S,11R)-9,11-bis(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109722
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109785

Frequently Asked Questions

What is the IUPAC name of 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3561832) is 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1cccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2cccs2)c1.
What is the InChIKey of 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is MCAJAZHGTAIUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-28-15-7-4-6-14(12-15)21-19-20(26-23-24-13-25-27(21)23)16-8-2-3-9-17(16)29-22(19)18-10-5-11-30-18/h2-13,21-22H,1H3,(H,24,25,26).
What are the key properties of 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 414.49 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methoxyphenyl)-9-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 3561832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).