2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

C32H18N8O2S4 — CID 165097579

About 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (PubChem CID 165097579) has the molecular formula C32H18N8O2S4 and a molecular weight of 674.82 g/mol. Its IUPAC name is 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.

Molecular Properties

• Compound Name: 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
• PubChem CID: 165097579
• Molecular Formula: C32H18N8O2S4
• Molecular Weight: 674.82 g/mol
• Exact Mass: 674.04
• IUPAC Name: 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
• SMILES: COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1cc3c(cc1n2C)c1sc(-c2sc(N=C(C#N)C#N)cc2OC)cc1n3C
• InChI: InChI=1S/C32H18N8O2S4/c1-39-19-5-18-20(40(2)22-8-26(44-30(18)22)32-24(42-4)10-28(46-32)38-16(13-35)14-36)6-17(19)29-21(39)7-25(43-29)31-23(41-3)9-27(45-31)37-15(11-33)12-34/h5-10H,1-4H3
• InChIKey: UGMKIZTWPSUDRP-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 148.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.82
LogP ≤ 5	8.81
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-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The IUPAC name of 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (CID 165097579) is 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.

What is the SMILES notation for 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The canonical SMILES for 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1cc3c(cc1n2C)c1sc(-c2sc(N=C(C#N)C#N)cc2OC)cc1n3C.

What is the InChIKey of 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The InChIKey is UGMKIZTWPSUDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O2S4/c1-39-19-5-18-20(40(2)22-8-26(44-30(18)22)32-24(42-4)10-28(46-32)38-16(13-35)14-36)6-17(19)29-21(39)7-25(43-29)31-23(41-3)9-27(45-31)37-15(11-33)12-34/h5-10H,1-4H3.

What are the key properties of 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile has a molecular weight of 674.82 g/mol, XLogP of 8.81, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is sourced from PubChem (CID 165097579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).