ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C14H18N2O3S — CID 2829048

IUPACethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=CN(C)C)sc2c1CCCC2=O
InChIInChI=1S/C14H18N2O3S/c1-4-19-14(18)11-9-6-5-7-10(17)12(9)20-13(11)15-8-16(2)3/h8H,4-7H2,1-3H3
InChIKeyMTVHOACKZWMVOJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 2829048) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID2829048
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=CN(C)C)sc2c1CCCC2=O
InChIInChI=1S/C14H18N2O3S/c1-4-19-14(18)11-9-6-5-7-10(17)12(9)20-13(11)15-8-16(2)3/h8H,4-7H2,1-3H3
InChIKeyMTVHOACKZWMVOJ-UHFFFAOYSA-N
XLogP2.67
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
ethyl 2-[[2-(diethylamino)acetyl]amino]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 3123927
ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 23967161
ethyl 2-amino-4,8-dioxo-1,5,6,7-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
CID 46237850
ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130239906
ethyl 4,5-dioxo-1,2,3,6,7,8-hexahydroacridine-9-carboxylate
CID 14910849
ethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4529250
ethyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3757785
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-(dimethylaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 2893977
ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 59088931
ethyl 2-acetamido-7-[(2-acetamido-3-ethoxycarbonyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 4872732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 2829048) is ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=CN(C)C)sc2c1CCCC2=O.
What is the InChIKey of ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is MTVHOACKZWMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-4-19-14(18)11-9-6-5-7-10(17)12(9)20-13(11)15-8-16(2)3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2829048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).