2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

C27H13N7O2S5 — CID 164991438

About 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (PubChem CID 164991438) has the molecular formula C27H13N7O2S5 and a molecular weight of 627.78 g/mol. Its IUPAC name is 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.

Molecular Properties

• Compound Name: 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
• PubChem CID: 164991438
• Molecular Formula: C27H13N7O2S5
• Molecular Weight: 627.78 g/mol
• Exact Mass: 626.97
• IUPAC Name: 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
• SMILES: COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1n2C
• InChI: InChI=1S/C27H13N7O2S5/c1-34-14-4-17(24-15(35-2)5-20(40-24)32-12(8-28)9-29)37-23(14)27-22(34)26-19(39-27)7-18(38-26)25-16(36-3)6-21(41-25)33-13(10-30)11-31/h4-7H,1-3H3
• InChIKey: AGSXYBDBSIFRQI-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 143.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The IUPAC name of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (CID 164991438) is 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.

What is the SMILES notation for 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The canonical SMILES for 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1n2C.

What is the InChIKey of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The InChIKey is AGSXYBDBSIFRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13N7O2S5/c1-34-14-4-17(24-15(35-2)5-20(40-24)32-12(8-28)9-29)37-23(14)27-22(34)26-19(39-27)7-18(38-26)25-16(36-3)6-21(41-25)33-13(10-30)11-31/h4-7H,1-3H3.

What are the key properties of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile has a molecular weight of 627.78 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is sourced from PubChem (CID 164991438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).