5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile

C15H16N2O2S — CID 79553076

IUPAC5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile
SMILESCCOc1cc(NCc2cc(C#N)cs2)ccc1OC
InChIInChI=1S/C15H16N2O2S/c1-3-19-15-7-12(4-5-14(15)18-2)17-9-13-6-11(8-16)10-20-13/h4-7,10,17H,3,9H2,1-2H3
InChIKeyKETLOMBNRRUHMK-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.64
Rot. Bonds6

About 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile

5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79553076) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile
PubChem CID79553076
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile
SMILESCCOc1cc(NCc2cc(C#N)cs2)ccc1OC
InChIInChI=1S/C15H16N2O2S/c1-3-19-15-7-12(4-5-14(15)18-2)17-9-13-6-11(8-16)10-20-13/h4-7,10,17H,3,9H2,1-2H3
InChIKeyKETLOMBNRRUHMK-UHFFFAOYSA-N
XLogP3.64
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976
5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile
CID 79614375
ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79613906
4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
CID 79613664
5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115925174
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79606563
5-[[1-(2-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545419
N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 60790045
3-ethoxy-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43729883
5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile
CID 115673653

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile (CID 79553076) is 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile is CCOc1cc(NCc2cc(C#N)cs2)ccc1OC.
What is the InChIKey of 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is KETLOMBNRRUHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-19-15-7-12(4-5-14(15)18-2)17-9-13-6-11(8-16)10-20-13/h4-7,10,17H,3,9H2,1-2H3.
What are the key properties of 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile?
5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 288.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).