5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile

C16H18N2O2S — CID 115743463

IUPAC5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCCOc1ccc(OCC)c(NCc2ccc(C#N)s2)c1
InChIInChI=1S/C16H18N2O2S/c1-3-19-12-5-8-16(20-4-2)15(9-12)18-11-14-7-6-13(10-17)21-14/h5-9,18H,3-4,11H2,1-2H3
InChIKeyIPVFPDDLSIDCPO-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.03
Rot. Bonds7

About 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile

5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile (PubChem CID 115743463) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
PubChem CID115743463
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCCOc1ccc(OCC)c(NCc2ccc(C#N)s2)c1
InChIInChI=1S/C16H18N2O2S/c1-3-19-12-5-8-16(20-4-2)15(9-12)18-11-14-7-6-13(10-17)21-14/h5-9,18H,3-4,11H2,1-2H3
InChIKeyIPVFPDDLSIDCPO-UHFFFAOYSA-N
XLogP4.03
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250104
5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743071
5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743418
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
CID 102830232
5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile
CID 115743830
2,5-diethoxy-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657607
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675673
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250062
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250060
2,5-diethoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696576

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile (CID 115743463) is 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile is CCOc1ccc(OCC)c(NCc2ccc(C#N)s2)c1.
What is the InChIKey of 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is IPVFPDDLSIDCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-19-12-5-8-16(20-4-2)15(9-12)18-11-14-7-6-13(10-17)21-14/h5-9,18H,3-4,11H2,1-2H3.
What are the key properties of 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile?
5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 302.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115743463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).