ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate

C15H16N2O2S — CID 44542446

IUPACethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1N=C=NC(C)C
InChIInChI=1S/C15H16N2O2S/c1-4-19-15(18)14-13(17-9-16-10(2)3)11-7-5-6-8-12(11)20-14/h5-8,10H,4H2,1-3H3
InChIKeyQIADLYBVIPAMEM-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.29
Rot. Bonds4

About ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate

ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate (PubChem CID 44542446) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate
PubChem CID44542446
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Nameethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1N=C=NC(C)C
InChIInChI=1S/C15H16N2O2S/c1-4-19-15(18)14-13(17-9-16-10(2)3)11-7-5-6-8-12(11)20-14/h5-8,10H,4H2,1-3H3
InChIKeyQIADLYBVIPAMEM-UHFFFAOYSA-N
XLogP4.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.29
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 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate
CID 11484505
ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
CID 10563526
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
CID 1038250
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate
CID 177068540
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl 3-(1H-indol-5-ylamino)-1-benzothiophene-2-carboxylate
CID 11232986
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate
CID 102360536
ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 8721611
2-[butan-2-yl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 60830090
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate (CID 44542446) is ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1N=C=NC(C)C.
What is the InChIKey of ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate?
The InChIKey is QIADLYBVIPAMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-4-19-15(18)14-13(17-9-16-10(2)3)11-7-5-6-8-12(11)20-14/h5-8,10H,4H2,1-3H3.
What are the key properties of ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate?
ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 44542446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).