diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate

C35H30N3O4PS — CID 11192867

IUPACdiethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(N=C=Nc2ccccc2)sc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C35H30N3O4PS/c1-3-41-34(39)30-31(35(40)42-4-2)33(44-32(30)37-25-36-26-17-9-5-10-18-26)38-43(27-19-11-6-12-20-27,28-21-13-7-14-22-28)29-23-15-8-16-24-29/h5-24H,3-4H2,1-2H3
InChIKeyHQTIKYMSHUUIBS-UHFFFAOYSA-N
MW619.68 g/mol
LogP8.05
Rot. Bonds10

About diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate

diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate (PubChem CID 11192867) has the molecular formula C35H30N3O4PS and a molecular weight of 619.68 g/mol. Its IUPAC name is diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate
PubChem CID11192867
Molecular FormulaC35H30N3O4PS
Molecular Weight619.68 g/mol
Exact Mass619.17
IUPAC Namediethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(N=C=Nc2ccccc2)sc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C35H30N3O4PS/c1-3-41-34(39)30-31(35(40)42-4-2)33(44-32(30)37-25-36-26-17-9-5-10-18-26)38-43(27-19-11-6-12-20-27,28-21-13-7-14-22-28)29-23-15-8-16-24-29/h5-24H,3-4H2,1-2H3
InChIKeyHQTIKYMSHUUIBS-UHFFFAOYSA-N
XLogP8.05
TPSA89.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11771758
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10939844
ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 25148909
ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
CID 10563526
ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate
CID 10896100
ethyl 3-phenyl-4-(phenyliminomethylideneamino)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 135005037
ethyl 2-(phenyliminomethylideneamino)butanoate
CID 11148972
ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate
CID 11547716
ethyl 2-(2-bromoethylamino)-4-phenyl-5-phenyldiazenylthiophene-3-carboxylate
CID 136901515
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]propanoate
CID 10643311
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate (CID 11192867) is diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(N=C=Nc2ccccc2)sc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate?
The InChIKey is HQTIKYMSHUUIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N3O4PS/c1-3-41-34(39)30-31(35(40)42-4-2)33(44-32(30)37-25-36-26-17-9-5-10-18-26)38-43(27-19-11-6-12-20-27,28-21-13-7-14-22-28)29-23-15-8-16-24-29/h5-24H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate?
diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate has a molecular weight of 619.68 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 11192867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).