ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate

C27H22N3O2PS — CID 12000047

IUPACethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate
SMILESCCOC(=O)c1sc2nccnc2c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N3O2PS/c1-2-32-27(31)25-23(24-26(34-25)29-19-18-28-24)30-33(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3
InChIKeyVWXPBSOSWKUKCN-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.68
Rot. Bonds6

About ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate

ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate (PubChem CID 12000047) has the molecular formula C27H22N3O2PS and a molecular weight of 483.53 g/mol. Its IUPAC name is ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate
PubChem CID12000047
Molecular FormulaC27H22N3O2PS
Molecular Weight483.53 g/mol
Exact Mass483.12
IUPAC Nameethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate
SMILESCCOC(=O)c1sc2nccnc2c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N3O2PS/c1-2-32-27(31)25-23(24-26(34-25)29-19-18-28-24)30-33(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3
InChIKeyVWXPBSOSWKUKCN-UHFFFAOYSA-N
XLogP5.68
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate
CID 2759783
Ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate
CID 2820821
Ethyl 7-(2,2,2-trifluoroacetamido)thieno[2,3-b]pyrazine-6-carboxylate
CID 86680160
ethyl 7-(2,2,2-trifluoro-N-methylacetamido)thieno[2,3-b]pyrazine-6-carboxylate
CID 86680161
Ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate
CID 87279099
Ethyl 7-azidothieno[2,3-b]pyrazine-6-carboxylate
CID 101854847
7-[(Triphenyl-lambda5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carbaldehyde
CID 102035631
Methyl 7-[5-[[benzyl(methyl)amino]methyl]triazol-1-yl]thieno[2,3-b]pyrazine-6-carboxylate
CID 134852975
Methyl 7-azidothieno[2,3-b]pyrazine-6-carboxylate
CID 134853526
Ethyl 7-amino-2-phenyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
CID 155805724
Thieno[2,3-b]pyrazine-6-carboxylic acid, 7-amino-2-chloro-, ethyl ester
CID 10539100
7-Amino-3-phenyl-thieno[2,3-b]pyrazine-6-carboxylic acid methyl ester
CID 10589189

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate?
The IUPAC name of ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate (CID 12000047) is ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate.
What is the SMILES notation for ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate?
The canonical SMILES for ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate is CCOC(=O)c1sc2nccnc2c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate?
The InChIKey is VWXPBSOSWKUKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N3O2PS/c1-2-32-27(31)25-23(24-26(34-25)29-19-18-28-24)30-33(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3.
What are the key properties of ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate?
ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(triphenyl-λ5-phosphanylidene)amino]thieno[2,3-b]pyrazine-6-carboxylate is sourced from PubChem (CID 12000047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).