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

C15H16N2OS — CID 115675673

IUPAC5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCCCOc1cccc(NCc2ccc(C#N)s2)c1
InChIInChI=1S/C15H16N2OS/c1-2-8-18-13-5-3-4-12(9-13)17-11-15-7-6-14(10-16)19-15/h3-7,9,17H,2,8,11H2,1H3
InChIKeyOMXZFCZMZMKQHB-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.02
Rot. Bonds6

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

5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile (PubChem CID 115675673) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
PubChem CID115675673
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCCCOc1cccc(NCc2ccc(C#N)s2)c1
InChIInChI=1S/C15H16N2OS/c1-2-8-18-13-5-3-4-12(9-13)17-11-15-7-6-14(10-16)19-15/h3-7,9,17H,2,8,11H2,1H3
InChIKeyOMXZFCZMZMKQHB-UHFFFAOYSA-N
XLogP4.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743071
N-[(5-ethylthiophen-2-yl)methyl]-3-propoxyaniline
CID 62345185
N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
CID 43693708
5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
CID 115742853
3-[(3-propoxyanilino)methyl]benzonitrile
CID 43435811
N-[3-[(5-cyanothiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 115743740
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250062
N-[(5-bromothiophen-2-yl)methyl]-3-ethoxyaniline
CID 54864892
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 54864777
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526

Frequently Asked Questions

What is the IUPAC name of 5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile (CID 115675673) is 5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile is CCCOc1cccc(NCc2ccc(C#N)s2)c1.
What is the InChIKey of 5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is OMXZFCZMZMKQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-2-8-18-13-5-3-4-12(9-13)17-11-15-7-6-14(10-16)19-15/h3-7,9,17H,2,8,11H2,1H3.
What are the key properties of 5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile?
5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 272.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).