5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile

C14H14N2OS — CID 79613833

IUPAC5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile
SMILESCOCc1ccccc1NCc1cc(C#N)cs1
InChIInChI=1S/C14H14N2OS/c1-17-9-12-4-2-3-5-14(12)16-8-13-6-11(7-15)10-18-13/h2-6,10,16H,8-9H2,1H3
InChIKeyBYXLRCDCDDTZNC-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.38
Rot. Bonds5

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

5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile (PubChem CID 79613833) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile
PubChem CID79613833
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile
SMILESCOCc1ccccc1NCc1cc(C#N)cs1
InChIInChI=1S/C14H14N2OS/c1-17-9-12-4-2-3-5-14(12)16-8-13-6-11(7-15)10-18-13/h2-6,10,16H,8-9H2,1H3
InChIKeyBYXLRCDCDDTZNC-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile (CID 79613833) is 5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile is COCc1ccccc1NCc1cc(C#N)cs1.
What is the InChIKey of 5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile?
The InChIKey is BYXLRCDCDDTZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-17-9-12-4-2-3-5-14(12)16-8-13-6-11(7-15)10-18-13/h2-6,10,16H,8-9H2,1H3.
What are the key properties of 5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile?
5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).