ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C30H27N3O2S — CID 25148909

IUPACethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N=C=Nc2ccccc2)sc2c1CC(c1ccccc1)N(C)C2c1ccccc1
InChIInChI=1S/C30H27N3O2S/c1-3-35-30(34)26-24-19-25(21-13-7-4-8-14-21)33(2)27(22-15-9-5-10-16-22)28(24)36-29(26)32-20-31-23-17-11-6-12-18-23/h4-18,25,27H,3,19H2,1-2H3
InChIKeyLWUUTHWZDXPKNJ-UHFFFAOYSA-N
MW493.63 g/mol
LogP7.38
Rot. Bonds6

About ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 25148909) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID25148909
Molecular FormulaC30H27N3O2S
Molecular Weight493.63 g/mol
Exact Mass493.18
IUPAC Nameethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N=C=Nc2ccccc2)sc2c1CC(c1ccccc1)N(C)C2c1ccccc1
InChIInChI=1S/C30H27N3O2S/c1-3-35-30(34)26-24-19-25(21-13-7-4-8-14-21)33(2)27(22-15-9-5-10-16-22)28(24)36-29(26)32-20-31-23-17-11-6-12-18-23/h4-18,25,27H,3,19H2,1-2H3
InChIKeyLWUUTHWZDXPKNJ-UHFFFAOYSA-N
XLogP7.38
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11771758
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CID 11192867
ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 154166964
ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
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CID 135005037
CID 158970570
CID 158970570
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
ethyl (2R,6R)-1-(benzenesulfonyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
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CID 174703430
chloroethane;ethyl benzoate
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CID 23150750

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 25148909) is ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(N=C=Nc2ccccc2)sc2c1CC(c1ccccc1)N(C)C2c1ccccc1.
What is the InChIKey of ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LWUUTHWZDXPKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S/c1-3-35-30(34)26-24-19-25(21-13-7-4-8-14-21)33(2)27(22-15-9-5-10-16-22)28(24)36-29(26)32-20-31-23-17-11-6-12-18-23/h4-18,25,27H,3,19H2,1-2H3.
What are the key properties of ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 25148909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).