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

C24H19ClN4O3S — CID 3783659

About 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

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 (PubChem CID 3783659) has the molecular formula C24H19ClN4O3S and a molecular weight of 478.96 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3783659
• Molecular Formula: C24H19ClN4O3S
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.09
• IUPAC Name: 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
• SMILES: COc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2cccs2)n2ncnc2N3)cc1OC
• InChI: InChI=1S/C24H19ClN4O3S/c1-30-17-7-5-13(10-18(17)31-2)23-20-21(15-11-14(25)6-8-16(15)32-23)28-24-26-12-27-29(24)22(20)19-4-3-9-33-19/h3-12,22-23H,1-2H3,(H,26,27,28)
• InChIKey: UPFFEFTWYMTOKW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2cccs2)n2ncnc2N3)cc1OC.

What is the InChIKey of 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?

The InChIKey is UPFFEFTWYMTOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3S/c1-30-17-7-5-13(10-18(17)31-2)23-20-21(15-11-14(25)6-8-16(15)32-23)28-24-26-12-27-29(24)22(20)19-4-3-9-33-19/h3-12,22-23H,1-2H3,(H,26,27,28).

What are the key properties of 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?

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 has a molecular weight of 478.96 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3783659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).