ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H28N2O2S — CID 3133412

IUPACethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=C(Nc2ccccc2-c2ccccc2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C30H28N2O2S/c1-2-34-30(33)27-24-18-10-12-20-26(24)35-29(27)32-28(22-15-7-4-8-16-22)31-25-19-11-9-17-23(25)21-13-5-3-6-14-21/h3-9,11,13-17,19H,2,10,12,18,20H2,1H3,(H,31,32)
InChIKeyWZFMMYJIMVJSJP-UHFFFAOYSA-N
MW480.63 g/mol
LogP7.66
Rot. Bonds6

About ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3133412) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3133412
Molecular FormulaC30H28N2O2S
Molecular Weight480.63 g/mol
Exact Mass480.19
IUPAC Nameethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=C(Nc2ccccc2-c2ccccc2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C30H28N2O2S/c1-2-34-30(33)27-24-18-10-12-20-26(24)35-29(27)32-28(22-15-7-4-8-16-22)31-25-19-11-9-17-23(25)21-13-5-3-6-14-21/h3-9,11,13-17,19H,2,10,12,18,20H2,1H3,(H,31,32)
InChIKeyWZFMMYJIMVJSJP-UHFFFAOYSA-N
XLogP7.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10939844
ethyl 2-(phenyliminomethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11771758
ethyl 2-[(E)-(2-oxo-5-phenylfuran-3-ylidene)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 170650707
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate
CID 11655397
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-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126073884
ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3309666
ethyl 2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11561051
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3133412) is ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=C(Nc2ccccc2-c2ccccc2)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WZFMMYJIMVJSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2S/c1-2-34-30(33)27-24-18-10-12-20-26(24)35-29(27)32-28(22-15-7-4-8-16-22)31-25-19-11-9-17-23(25)21-13-5-3-6-14-21/h3-9,11,13-17,19H,2,10,12,18,20H2,1H3,(H,31,32).
What are the key properties of ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[phenyl-(2-phenylanilino)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3133412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).