benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate

C29H15N7O2S4 — CID 174006209

IUPACbenzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
SMILESN#CC(N)=Nc1ccc(-c2cc3c(s2)c2sc(-c4ccc(N=C(C#N)C#N)s4)cc2n3C(=O)OCc2ccccc2)s1
InChIInChI=1S/C29H15N7O2S4/c30-12-17(13-31)34-25-8-6-20(39-25)22-10-18-27(41-22)28-19(36(18)29(37)38-15-16-4-2-1-3-5-16)11-23(42-28)21-7-9-26(40-21)35-24(33)14-32/h1-11H,15H2,(H2,33,35)
InChIKeyYAPZILKRMZVGKO-UHFFFAOYSA-N
MW621.75 g/mol
LogP8.19
Rot. Bonds6

About benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate

benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate (PubChem CID 174006209) has the molecular formula C29H15N7O2S4 and a molecular weight of 621.75 g/mol. Its IUPAC name is benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
PubChem CID174006209
Molecular FormulaC29H15N7O2S4
Molecular Weight621.75 g/mol
Exact Mass621.02
IUPAC Namebenzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
SMILESN#CC(N)=Nc1ccc(-c2cc3c(s2)c2sc(-c4ccc(N=C(C#N)C#N)s4)cc2n3C(=O)OCc2ccccc2)s1
InChIInChI=1S/C29H15N7O2S4/c30-12-17(13-31)34-25-8-6-20(39-25)22-10-18-27(41-22)28-19(36(18)29(37)38-15-16-4-2-1-3-5-16)11-23(42-28)21-7-9-26(40-21)35-24(33)14-32/h1-11H,15H2,(H2,33,35)
InChIKeyYAPZILKRMZVGKO-UHFFFAOYSA-N
XLogP8.19
TPSA153.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate with MolForge

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Related Compounds

dibenzyl 6,15-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-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-heptaene-9,18-dicarboxylate
CID 167050721
benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
CID 167050704
dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 167059778
benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
CID 167050811
dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
CID 174006162
dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate
CID 174005701
dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
CID 167051132
dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate
CID 174005363
tetrabenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10,14,14-tetracarboxylate
CID 167050777
dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
CID 167051131
benzyl 2H-azete-1-carboxylate
CID 140983848
tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate
CID 167051857

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?
The IUPAC name of benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate (CID 174006209) is benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate.
What is the SMILES notation for benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?
The canonical SMILES for benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate is N#CC(N)=Nc1ccc(-c2cc3c(s2)c2sc(-c4ccc(N=C(C#N)C#N)s4)cc2n3C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?
The InChIKey is YAPZILKRMZVGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N7O2S4/c30-12-17(13-31)34-25-8-6-20(39-25)22-10-18-27(41-22)28-19(36(18)29(37)38-15-16-4-2-1-3-5-16)11-23(42-28)21-7-9-26(40-21)35-24(33)14-32/h1-11H,15H2,(H2,33,35).
What are the key properties of benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?
benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate has a molecular weight of 621.75 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate is sourced from PubChem (CID 174006209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).