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

C32H17N7O4S4 — CID 167050783

IUPACbenzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc(-c3sc(N=C(C#N)C#N)cc3OC)cc1n2C(=O)OCc1ccccc1
InChIInChI=1S/C32H17N7O4S4/c1-41-22-10-26(37-18(12-33)13-34)46-30(22)24-8-20-28(44-24)29-21(39(20)32(40)43-16-17-6-4-3-5-7-17)9-25(45-29)31-23(42-2)11-27(47-31)38-19(14-35)15-36/h3-11H,16H2,1-2H3
InChIKeyKDOOAMBQFFEVIG-UHFFFAOYSA-N
MW691.80 g/mol
LogP8.82
Rot. Bonds8

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

benzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate (PubChem CID 167050783) has the molecular formula C32H17N7O4S4 and a molecular weight of 691.80 g/mol. Its IUPAC name is benzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
PubChem CID167050783
Molecular FormulaC32H17N7O4S4
Molecular Weight691.80 g/mol
Exact Mass691.02
IUPAC Namebenzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc(-c3sc(N=C(C#N)C#N)cc3OC)cc1n2C(=O)OCc1ccccc1
InChIInChI=1S/C32H17N7O4S4/c1-41-22-10-26(37-18(12-33)13-34)46-30(22)24-8-20-28(44-24)29-21(39(20)32(40)43-16-17-6-4-3-5-7-17)9-25(45-29)31-23(42-2)11-27(47-31)38-19(14-35)15-36/h3-11H,16H2,1-2H3
InChIKeyKDOOAMBQFFEVIG-UHFFFAOYSA-N
XLogP8.82
TPSA169.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate (CID 167050783) is benzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate is COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc(-c3sc(N=C(C#N)C#N)cc3OC)cc1n2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 KDOOAMBQFFEVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N7O4S4/c1-41-22-10-26(37-18(12-33)13-34)46-30(22)24-8-20-28(44-24)29-21(39(20)32(40)43-16-17-6-4-3-5-7-17)9-25(45-29)31-23(42-2)11-27(47-31)38-19(14-35)15-36/h3-11H,16H2,1-2H3.
What are the key properties of benzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?
benzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 691.80 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 167050783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).