5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile

C15H14N2S — CID 79544753

IUPAC5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNC2CCc3ccccc32)c1
InChIInChI=1S/C15H14N2S/c16-8-11-7-13(18-10-11)9-17-15-6-5-12-3-1-2-4-14(12)15/h1-4,7,10,15,17H,5-6,9H2
InChIKeyVQMYXUWNVQWXLD-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.40
Rot. Bonds3

About 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile

5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79544753) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile
PubChem CID79544753
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNC2CCc3ccccc32)c1
InChIInChI=1S/C15H14N2S/c16-8-11-7-13(18-10-11)9-17-15-6-5-12-3-1-2-4-14(12)15/h1-4,7,10,15,17H,5-6,9H2
InChIKeyVQMYXUWNVQWXLD-UHFFFAOYSA-N
XLogP3.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile (CID 79544753) is 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNC2CCc3ccccc32)c1.
What is the InChIKey of 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is VQMYXUWNVQWXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c16-8-11-7-13(18-10-11)9-17-15-6-5-12-3-1-2-4-14(12)15/h1-4,7,10,15,17H,5-6,9H2.
What are the key properties of 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile?
5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 254.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79544753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).