ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H18N2O2S — CID 11771758

IUPACethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=C=Nc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H18N2O2S/c1-2-22-18(21)16-14-10-6-7-11-15(14)23-17(16)20-12-19-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyWTRRMDHYERIRMT-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.94
Rot. Bonds4

About ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 11771758) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID11771758
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Nameethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=C=Nc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H18N2O2S/c1-2-22-18(21)16-14-10-6-7-11-15(14)23-17(16)20-12-19-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyWTRRMDHYERIRMT-UHFFFAOYSA-N
XLogP4.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10939844
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate
CID 11192867
ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 170650707
ethyl 6-methyl-5,7-diphenyl-2-(phenyliminomethylideneamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 25148909
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3133412
ethyl 2-[(Z)-(3-benzyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 177469008
ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3309666
copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate
CID 11655397
ethyl (2Z)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-4-oxo-3-phenyl-1,3-thiazolidine-5-carboxylate
CID 127045468
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 11771758) is ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=C=Nc2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WTRRMDHYERIRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-22-18(21)16-14-10-6-7-11-15(14)23-17(16)20-12-19-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 11771758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).