12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene

C25H21N3O2S — CID 155527612

IUPAC12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene
SMILESCOc1ccc(-c2nc(-c3cccs3)n3c2-c2[nH]c4ccc(OC)cc4c2CC3)cc1
InChIInChI=1S/C25H21N3O2S/c1-29-16-7-5-15(6-8-16)22-24-23-18(19-14-17(30-2)9-10-20(19)26-23)11-12-28(24)25(27-22)21-4-3-13-31-21/h3-10,13-14,26H,11-12H2,1-2H3
InChIKeyQTVLACSCCOWUBI-UHFFFAOYSA-N
MW427.53 g/mol
LogP6.00
Rot. Bonds4

About 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene

12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene (PubChem CID 155527612) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene.

Molecular Properties

Compound Name12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene
PubChem CID155527612
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene
SMILESCOc1ccc(-c2nc(-c3cccs3)n3c2-c2[nH]c4ccc(OC)cc4c2CC3)cc1
InChIInChI=1S/C25H21N3O2S/c1-29-16-7-5-15(6-8-16)22-24-23-18(19-14-17(30-2)9-10-20(19)26-23)11-12-28(24)25(27-22)21-4-3-13-31-21/h3-10,13-14,26H,11-12H2,1-2H3
InChIKeyQTVLACSCCOWUBI-UHFFFAOYSA-N
XLogP6.00
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene?
The IUPAC name of 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene (CID 155527612) is 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene.
What is the SMILES notation for 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene?
The canonical SMILES for 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene is COc1ccc(-c2nc(-c3cccs3)n3c2-c2[nH]c4ccc(OC)cc4c2CC3)cc1.
What is the InChIKey of 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene?
The InChIKey is QTVLACSCCOWUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-29-16-7-5-15(6-8-16)22-24-23-18(19-14-17(30-2)9-10-20(19)26-23)11-12-28(24)25(27-22)21-4-3-13-31-21/h3-10,13-14,26H,11-12H2,1-2H3.
What are the key properties of 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene?
12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene has a molecular weight of 427.53 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaene is sourced from PubChem (CID 155527612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).