5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile

C17H20N2OS — CID 115743418

IUPAC5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(C(C)(C)C)cc1NCc1ccc(C#N)s1
InChIInChI=1S/C17H20N2OS/c1-17(2,3)12-5-8-16(20-4)15(9-12)19-11-14-7-6-13(10-18)21-14/h5-9,19H,11H2,1-4H3
InChIKeyVLQKHYBKMSZMPD-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.54
Rot. Bonds4

About 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile

5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile (PubChem CID 115743418) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
PubChem CID115743418
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(C(C)(C)C)cc1NCc1ccc(C#N)s1
InChIInChI=1S/C17H20N2OS/c1-17(2,3)12-5-8-16(20-4)15(9-12)19-11-14-7-6-13(10-18)21-14/h5-9,19H,11H2,1-4H3
InChIKeyVLQKHYBKMSZMPD-UHFFFAOYSA-N
XLogP4.54
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250060
5-[(5-tert-butyl-2-methoxyanilino)methyl]furan-2-carbonitrile
CID 115743415
5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743463
N-[(4-bromothiophen-2-yl)methyl]-5-tert-butyl-2-methoxyaniline
CID 43681244
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675335
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250062
5-tert-butyl-N-(furan-3-ylmethyl)-2-methoxyaniline
CID 55162228
5-[(2-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250104
5-tert-butyl-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 63426533
5-[(5-bromo-2-methylanilino)methyl]thiophene-2-carbonitrile
CID 115742776

Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile (CID 115743418) is 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile is COc1ccc(C(C)(C)C)cc1NCc1ccc(C#N)s1.
What is the InChIKey of 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is VLQKHYBKMSZMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-17(2,3)12-5-8-16(20-4)15(9-12)19-11-14-7-6-13(10-18)21-14/h5-9,19H,11H2,1-4H3.
What are the key properties of 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile?
5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 300.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115743418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).