5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile

C14H14N2OS — CID 115743071

IUPAC5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCCOc1cccc(NCc2ccc(C#N)s2)c1
InChIInChI=1S/C14H14N2OS/c1-2-17-12-5-3-4-11(8-12)16-10-14-7-6-13(9-15)18-14/h3-8,16H,2,10H2,1H3
InChIKeyZKRWPXBKSVBBRQ-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.63
Rot. Bonds5

About 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile

5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile (PubChem CID 115743071) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
PubChem CID115743071
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCCOc1cccc(NCc2ccc(C#N)s2)c1
InChIInChI=1S/C14H14N2OS/c1-2-17-12-5-3-4-11(8-12)16-10-14-7-6-13(9-15)18-14/h3-8,16H,2,10H2,1H3
InChIKeyZKRWPXBKSVBBRQ-UHFFFAOYSA-N
XLogP3.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675673
N-[(5-bromothiophen-2-yl)methyl]-3-ethoxyaniline
CID 54864892
5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743463
5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
CID 115742853
N-[3-[(5-cyanothiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 115743740
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250062
N-[(5-ethylthiophen-2-yl)methyl]-3-propoxyaniline
CID 62345185
N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline
CID 79420606
N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
CID 43693708
5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65340614
5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile
CID 115975883
3-ethoxy-N-propylaniline
CID 54800867

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile (CID 115743071) is 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile is CCOc1cccc(NCc2ccc(C#N)s2)c1.
What is the InChIKey of 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is ZKRWPXBKSVBBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-2-17-12-5-3-4-11(8-12)16-10-14-7-6-13(9-15)18-14/h3-8,16H,2,10H2,1H3.
What are the key properties of 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile?
5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115743071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).