(9S,11R)-4-methyl-9-(4-methylphenyl)-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

C24H20N4OS — CID 2145866

IUPAC(9S,11R)-4-methyl-9-(4-methylphenyl)-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
SMILESCc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccs2)n2ncnc2N3)cc1
InChIInChI=1S/C24H20N4OS/c1-14-5-8-16(9-6-14)23-20-21(17-12-15(2)7-10-18(17)29-23)27-24-25-13-26-28(24)22(20)19-4-3-11-30-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1
InChIKeyJVNOFTQUGNLNEH-GOTSBHOMSA-N
MW412.52 g/mol
LogP5.52
Rot. Bonds2

About (9S,11R)-4-methyl-9-(4-methylphenyl)-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

(9S,11R)-4-methyl-9-(4-methylphenyl)-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 (PubChem CID 2145866) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is (9S,11R)-4-methyl-9-(4-methylphenyl)-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.

Molecular Properties

Compound Name(9S,11R)-4-methyl-9-(4-methylphenyl)-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
PubChem CID2145866
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name(9S,11R)-4-methyl-9-(4-methylphenyl)-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
SMILESCc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccs2)n2ncnc2N3)cc1
InChIInChI=1S/C24H20N4OS/c1-14-5-8-16(9-6-14)23-20-21(17-12-15(2)7-10-18(17)29-23)27-24-25-13-26-28(24)22(20)19-4-3-11-30-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1
InChIKeyJVNOFTQUGNLNEH-GOTSBHOMSA-N
XLogP5.52
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S,11R)-4-methyl-9-(4-methylphenyl)-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 with MolForge

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Related Compounds

(9R,11S)-9-(4-methoxyphenyl)-4-methyl-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 2145877
(9S,11S)-9-(4-methoxyphenyl)-4-methyl-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 2145878
(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
(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,11S)-9-(4-chlorophenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667916
4-chloro-9-(3,4-dimethoxyphenyl)-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 3783659
(9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-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 136911907
(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-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
4-chloro-9-(3-fluorophenyl)-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 3802530
(9R,11R)-4-chloro-9-(3-fluorophenyl)-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 136722976
(9S,11S)-11-(2-fluorophenyl)-4-methyl-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 136752743

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-4-methyl-9-(4-methylphenyl)-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?
The IUPAC name of (9S,11R)-4-methyl-9-(4-methylphenyl)-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 2145866) is (9S,11R)-4-methyl-9-(4-methylphenyl)-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.
What is the SMILES notation for (9S,11R)-4-methyl-9-(4-methylphenyl)-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?
The canonical SMILES for (9S,11R)-4-methyl-9-(4-methylphenyl)-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 is Cc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccs2)n2ncnc2N3)cc1.
What is the InChIKey of (9S,11R)-4-methyl-9-(4-methylphenyl)-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?
The InChIKey is JVNOFTQUGNLNEH-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-14-5-8-16(9-6-14)23-20-21(17-12-15(2)7-10-18(17)29-23)27-24-25-13-26-28(24)22(20)19-4-3-11-30-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1.
What are the key properties of (9S,11R)-4-methyl-9-(4-methylphenyl)-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?
(9S,11R)-4-methyl-9-(4-methylphenyl)-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 has a molecular weight of 412.52 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-4-methyl-9-(4-methylphenyl)-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 is sourced from PubChem (CID 2145866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).